(2S)-4-(methylsulfanyl)-2-({[3-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)butanoic acid

• ChemBase ID: 211343
• Molecular Formular: C21H20N2O5S
• Molecular Mass: 412.4589
• Monoisotopic Mass: 412.10929275
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)N[C@H](C(=O)O)CCSC)ccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Nc1cccc(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H20N2O5S/c1-29-10-9-17(19(24)25)23-21(27)22-15-7-4-6-13(11-15)16-12-14-5-2-3-8-18(14)28-20(16)26/h2-8,11-12,17H,9-10H2,1H3,(H,24,25)(H2,22,23,27)/t17-/m0/s1
• InChIKey: VIVDMJWWDJICGS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-({[3-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-({[3-(2-oxochromen-3-yl)phenyl]carbamoyl}amino)butanoic acid

Database IDs

• PubChem SID: 164267253
• PubChem CID: 7094192

CALCULATED PROPERTIES

• Acid pKa: 3.6774905
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4569129
• LogD (pH = 7.4): -0.036938414
• Log P: 3.2774642
• Molar Refractivity: 112.1043 cm^3
• Polarizability: 42.336433 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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