1.0 2016-09-30 23:06:12 UTC 2020-04-22 15:12:47 UTC BMDB0003828 BMDB03828 D-Pantethine (R-(R*,r*))-N,n'-(dithiobis(ethyleneimino(3-oxopropane-3,1-diyl)))bis(2,4-dihydroxy-3,3-dimethylbutyramide) Bis(pantothenamidoethyl) disulfide D-Bis(N-pantothenyl-beta-aminoethyl) disulfide D-Pantethine N-[2-[2-[2-[3-[(2,4-Dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamide Pantetina Pantomin Bis(pantothenamidoethyl) disulphide D-Bis(N-pantothenyl-b-aminoethyl) disulfide D-Bis(N-pantothenyl-b-aminoethyl) disulphide D-Bis(N-pantothenyl-beta-aminoethyl) disulphide D-Bis(N-pantothenyl-β-aminoethyl) disulfide D-Bis(N-pantothenyl-β-aminoethyl) disulphide N-[2-[2-[2-[3-[(2,4-Dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulphanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamide Lipodel Liponet Obliterol Pantethine, (D)-(+)-isomer Pantethine, 14C-labeled CPD Pantethine Pantosin C22H42N4O8S2 554.721 554.24440572 (2R)-N-[2-({2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide pantethine 16816-67-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 DJWYOLJPSHDSAL-ROUUACIJSA-N belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives Carbonyl compounds Dialkyldisulfides Hydrocarbon derivatives Monosaccharides N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Primary alcohols Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Alcohol Aliphatic acyclic compound Beta amino acid or derivatives Carbonyl group Carboxamide group Dialkyldisulfide Fatty acyl Fatty amide Hydrocarbon derivative Monosaccharide N-acyl-amine Organic disulfide Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary alcohol Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Aliphatic acyclic compounds organic disulfide Solid logp -0.25 ALOGPS logs -3.67 ALOGPS logp -3.4 ChemAxon pka_strongest_acidic 12.38 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (2R)-N-[2-({2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide ChemAxon average_mass 554.721 ChemAxon mono_mass 554.24440572 ChemAxon smiles CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO ChemAxon formula C22H42N4O8S2 ChemAxon inchi InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 ChemAxon inchikey DJWYOLJPSHDSAL-ROUUACIJSA-N ChemAxon polar_surface_area 197.32 ChemAxon refractivity 139.83 ChemAxon polarizability 59.42 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 8 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrTwoD 1918 Specdb::MsMs 2343 Specdb::MsMs 2344 Specdb::MsMs 2345 Specdb::MsMs 256170 Specdb::MsMs 256171 Specdb::MsMs 256172 Specdb::MsMs 276111 Specdb::MsMs 276112 Specdb::MsMs 276113 Specdb::MsMs 2673053 Specdb::MsMs 2673054 Specdb::MsMs 2673055 Specdb::MsMs 3033002 Specdb::MsMs 3033003 Specdb::MsMs 3033004 Specdb::CMs 21070 Specdb::CMs 38658 Specdb::CMs 281824 Specdb::CMs 339604 Specdb::CMs 339605 Specdb::CMs 339606 Specdb::CMs 339607 Specdb::CMs 339608 Specdb::CMs 339609 Specdb::CMs 339610 Specdb::CMs 339611 Specdb::CMs 339612 Specdb::CMs 339613 Specdb::CMs 339614 Specdb::CMs 339615 Specdb::CMs 339616 Specdb::CMs 339617 Specdb::CMs 339618 Specdb::CMs 339619 Specdb::CMs 339620 Specdb::CMs 339621 Specdb::CMs 339622 Specdb::CMs 339623 Specdb::CMs 339624 Specdb::CMs 339625 Specdb::NmrOneD 1983 Specdb::NmrOneD 34782 Specdb::NmrOneD 34783 Specdb::NmrOneD 34784 Specdb::NmrOneD 34785 Specdb::NmrOneD 34786 Specdb::NmrOneD 34787 Specdb::NmrOneD 34788 Specdb::NmrOneD 34789 Specdb::NmrOneD 34790 Specdb::NmrOneD 34791 Specdb::NmrOneD 34792 Specdb::NmrOneD 34793 Specdb::NmrOneD 34794 Specdb::NmrOneD 34795 Specdb::NmrOneD 34796 Specdb::NmrOneD 34797 Specdb::NmrOneD 34798 Specdb::NmrOneD 34799 Specdb::NmrOneD 34800 Specdb::NmrOneD 34801 398402 FDB023231 31959 452306 DB11190 Pantethine Kopelevich, V. M.; Gunar, V. I. Methods for obtaining D-pantethine. Eksperimental'naya Meditsina (Riga) (1991), 27 128-31.