1.0 2016-10-03 18:24:04 UTC 2020-04-22 15:46:19 UTC BMDB0011756 BMDB11756 N-Acetylleucine Acetylleucine N-Acetyl-leu Lasdol Tanganil Acetyl-DL-leucine Acetyl-L-leucine N-Acetyl-L-leucin N-Acetyl-L-leucine N-Acetylleucine C8H15NO3 173.2096 173.105193351 (2S)-2-acetamido-4-methylpentanoic acid N-acetyl-leu 1188-21-2 CC(C)C[C@H](NC(C)=O)C(O)=O InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 WXNXCEHXYPACJF-ZETCQYMHSA-N belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives Carbonyl compounds Carboximidic acids Carboxylic acids Hydrocarbon derivatives Methyl-branched fatty acids Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aliphatic acyclic compound Branched fatty acid Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Fatty acid Fatty acyl Hydrocarbon derivative Leucine or derivatives Methyl-branched fatty acid Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Aliphatic acyclic compounds L-leucine derivative N-acetyl-L-amino acid Solid water_solubility 8.1 mg/mL at 25 °C logp 0.79 MEYLAN,WM & HOWARD,PH (1995) logp 0.78 ALOGPS logs -1.20 ALOGPS logp 0.49 ChemAxon pka_strongest_acidic 4.2 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac (2S)-2-acetamido-4-methylpentanoic acid ChemAxon average_mass 173.2096 ChemAxon mono_mass 173.105193351 ChemAxon smiles CC(C)C[C@H](NC(C)=O)C(O)=O ChemAxon formula C8H15NO3 ChemAxon inchi InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 ChemAxon inchikey WXNXCEHXYPACJF-ZETCQYMHSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 43.61 ChemAxon polarizability 18.09 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 2616 Specdb::MsIr 2617 Specdb::MsIr 2618 Specdb::NmrOneD 94572 Specdb::NmrOneD 94573 Specdb::NmrOneD 94574 Specdb::NmrOneD 94575 Specdb::NmrOneD 94576 Specdb::NmrOneD 94577 Specdb::NmrOneD 94578 Specdb::NmrOneD 94579 Specdb::NmrOneD 94580 Specdb::NmrOneD 94581 Specdb::NmrOneD 94582 Specdb::NmrOneD 94583 Specdb::NmrOneD 94584 Specdb::NmrOneD 94585 Specdb::NmrOneD 94586 Specdb::NmrOneD 94587 Specdb::NmrOneD 94588 Specdb::NmrOneD 94589 Specdb::NmrOneD 94590 Specdb::NmrOneD 94591 Specdb::MsMs 88893 Specdb::MsMs 88894 Specdb::MsMs 88895 Specdb::MsMs 151704 Specdb::MsMs 151705 Specdb::MsMs 151706 Specdb::MsMs 437269 Specdb::MsMs 437270 Specdb::MsMs 437271 Specdb::MsMs 437272 Specdb::MsMs 437273 Specdb::MsMs 440162 Specdb::MsMs 445726 Specdb::MsMs 445727 Specdb::MsMs 445728 Specdb::MsMs 445729 Specdb::MsMs 445730 Specdb::MsMs 2226974 Specdb::MsMs 2227354 Specdb::MsMs 2227377 Specdb::MsMs 2227757 Specdb::MsMs 2229683 Specdb::MsMs 2229788 Specdb::MsMs 2231686 Specdb::MsMs 2232212 Specdb::CMs 19149 Specdb::CMs 30045 Specdb::CMs 30639 Specdb::CMs 31713 Specdb::CMs 31714 Specdb::CMs 39797 Specdb::CMs 100000 Specdb::CMs 100001 Specdb::CMs 100002 Specdb::CMs 100003 Specdb::CMs 135216 Specdb::CMs 142950 FDB028426 64075 C02710 70912 17786 CPD-433 Acetylleucine