methyl (2S)-4-(methylsulfanyl)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}butanoate

• ChemBase ID: 211104
• Molecular Formular: C16H18N2O5S
• Molecular Mass: 350.38952
• Monoisotopic Mass: 350.09364269
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C16H18N2O5S/c1-22-15(20)12(7-8-24-2)18-16(21)17-11-4-5-13-10(9-11)3-6-14(19)23-13/h3-6,9,12H,7-8H2,1-2H3,(H2,17,18,21)/t12-/m0/s1
• InChIKey: JVAOBYKGIUAGFP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(methylsulfanyl)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}butanoate
• IUPAC Traditional name: methyl (2S)-4-(methylsulfanyl)-2-{[(2-oxochromen-6-yl)carbamoyl]amino}butanoate

Database IDs

• PubChem SID: 164267014
• PubChem CID: 7094052

CALCULATED PROPERTIES

• Acid pKa: 13.715809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7552705
• LogD (pH = 7.4): 1.7552702
• Log P: 1.7552705
• Molar Refractivity: 92.4213 cm^3
• Polarizability: 34.814186 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds