methyl (2S)-2-({[3-(1,3-benzoxazol-2-yl)phenyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate

• ChemBase ID: 211514
• Molecular Formular: C20H21N3O4S
• Molecular Mass: 399.46344
• Monoisotopic Mass: 399.12527717
• SMILES: c1(nc2c(o1)cccc2)c1cc(NC(=O)N[C@H](C(=O)OC)CCSC)ccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Nc1cccc(c1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H21N3O4S/c1-26-19(24)16(10-11-28-2)23-20(25)21-14-7-5-6-13(12-14)18-22-15-8-3-4-9-17(15)27-18/h3-9,12,16H,10-11H2,1-2H3,(H2,21,23,25)/t16-/m0/s1
• InChIKey: XWEJXNAAOQVNRQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[3-(1,3-benzoxazol-2-yl)phenyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-({[3-(1,3-benzoxazol-2-yl)phenyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164267424
• PubChem CID: 7094275

CALCULATED PROPERTIES

• Acid pKa: 13.167569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3165448
• LogD (pH = 7.4): 3.3165457
• Log P: 3.3165464
• Molar Refractivity: 118.6974 cm^3
• Polarizability: 43.14823 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds