(2R)-3-(benzylsulfanyl)-2-[(2S)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanamido]propanoic acid

• ChemBase ID: 213249
• Molecular Formular: C28H32N2O7S
• Molecular Mass: 540.62788
• Monoisotopic Mass: 540.19302237
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CSCc1ccccc1)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CSCc1ccccc1)C
• InChI: InChI=1S/C28H32N2O7S/c1-16-20-10-12-23(36-4)17(2)25(20)37-28(35)21(16)11-13-24(31)29-18(3)26(32)30-22(27(33)34)15-38-14-19-8-6-5-7-9-19/h5-10,12,18,22H,11,13-15H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t18-,22-/m0/s1
• InChIKey: LAGJSWAENHKEIF-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[(2S)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[(2S)-2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]propanamido]propanoic acid

Database IDs

• PubChem SID: 164269159
• PubChem CID: 16404950

CALCULATED PROPERTIES

• Acid pKa: 3.9249945
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.80455
• LogD (pH = 7.4): 0.18566285
• Log P: 3.3861687
• Molar Refractivity: 144.1934 cm^3
• Polarizability: 55.867622 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds