(2S)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 191474
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)C)C)cc3)CCCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C19H21NO6/c1-10(18(22)23)20-17(21)11(2)25-12-7-8-14-13-5-3-4-6-15(13)19(24)26-16(14)9-12/h7-11H,3-6H2,1-2H3,(H,20,21)(H,22,23)/t10-,11?/m0/s1
• InChIKey: AQAFOSZWMMKKCF-VUWPPUDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164247384
• PubChem CID: 16397668

CALCULATED PROPERTIES

• Acid pKa: 3.2363791
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0132231545
• LogD (pH = 7.4): -1.1825473
• Log P: 2.2562735
• Molar Refractivity: 91.9266 cm^3
• Polarizability: 35.8539 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds