(2S)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 204130
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)N[C@H](C(=O)O)C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C19H23NO6/c1-5-6-13-9-16(21)26-15-8-10(2)7-14(17(13)15)25-12(4)18(22)20-11(3)19(23)24/h7-9,11-12H,5-6H2,1-4H3,(H,20,22)(H,23,24)/t11-,12?/m0/s1
• InChIKey: YDLMELFXYPSBPD-PXYINDEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164260040
• PubChem CID: 16401063

CALCULATED PROPERTIES

• Acid pKa: 3.1682634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5308225
• LogD (pH = 7.4): -0.61299044
• Log P: 2.8378701
• Molar Refractivity: 94.4129 cm^3
• Polarizability: 36.49682 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds