1.0 2020-02-10 19:47:22 UTC 2020-03-13 17:47:11 UTC BMDB0063713 BMDB63713 N-(Cyclohex-1-en-1-ylcarbonyl)glycine 3,4,5,6-Tetrahydrohippate 3,4,5,6-Tetrahydrohippic acid C9H13NO3 183.2044 183.089543287 2-[(cyclohex-1-en-1-yl)formamido]acetic acid (cyclohex-1-en-1-ylformamido)acetic acid 64253-92-5 OC(=O)CNC(=O)C1=CCCCC1 InChI=1S/C9H13NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,10,13)(H,11,12) OSUSJBWSQBKORT-UHFFFAOYSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Aliphatic homomonocyclic compound Carbonyl group Carboxamide group Carboxylic acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Aliphatic homomonocyclic compounds N-acylglycine logp 0.50 ALOGPS logs -1.68 ALOGPS logp 0.64 ChemAxon pka_strongest_acidic 4.08 ChemAxon pka_strongest_basic -0.32 ChemAxon iupac 2-[(cyclohex-1-en-1-yl)formamido]acetic acid ChemAxon average_mass 183.2044 ChemAxon mono_mass 183.089543287 ChemAxon smiles OC(=O)CNC(=O)C1=CCCCC1 ChemAxon formula C9H13NO3 ChemAxon inchi InChI=1S/C9H13NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,10,13)(H,11,12) ChemAxon inchikey OSUSJBWSQBKORT-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 47.53 ChemAxon polarizability 18.97 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 10255 Specdb::MsIr 10256 Specdb::MsIr 10257 Specdb::CMs 36922 Specdb::CMs 48713 Specdb::CMs 166602 Specdb::NmrOneD 64552 Specdb::NmrOneD 64553 Specdb::NmrOneD 64554 Specdb::NmrOneD 64555 Specdb::NmrOneD 64556 Specdb::NmrOneD 64557 Specdb::NmrOneD 64558 Specdb::NmrOneD 64559 Specdb::NmrOneD 64560 Specdb::NmrOneD 64561 Specdb::NmrOneD 64562 Specdb::NmrOneD 64563 Specdb::NmrOneD 64564 Specdb::NmrOneD 64565 Specdb::NmrOneD 64566 Specdb::NmrOneD 64567 Specdb::NmrOneD 64568 Specdb::NmrOneD 64569 Specdb::NmrOneD 64570 Specdb::NmrOneD 64571 Specdb::MsMs 10091 Specdb::MsMs 10092 Specdb::MsMs 10093 Specdb::MsMs 16763 Specdb::MsMs 16764 Specdb::MsMs 16765 Specdb::MsMs 2384039 Specdb::MsMs 2384040 Specdb::MsMs 2384041 Specdb::MsMs 2581560 Specdb::MsMs 2581561 Specdb::MsMs 2581562 71172 149048