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

• ChemBase ID: 211410
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(nc2c(o1)cccc2)c1cc(NC(=O)N[C@H](C(=O)OC)CC(C)C)ccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Nc1cccc(c1)c1nc2c(o1)cccc2)CC(C)C
• InChI: InChI=1S/C21H23N3O4/c1-13(2)11-17(20(25)27-3)24-21(26)22-15-8-6-7-14(12-15)19-23-16-9-4-5-10-18(16)28-19/h4-10,12-13,17H,11H2,1-3H3,(H2,22,24,26)/t17-/m0/s1
• InChIKey: BLGIRTJSDVBQCD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267320
• PubChem CID: 7094228

CALCULATED PROPERTIES

• Acid pKa: 13.16768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9192266
• LogD (pH = 7.4): 3.9192276
• Log P: 3.9192283
• Molar Refractivity: 115.2823 cm^3
• Polarizability: 41.92916 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds