methyl (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-4-methylpentanoate

• ChemBase ID: 200186
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: C(=O)(N[C@H](C(=O)OC)CC(C)C)NCCc1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCCc1ccc(cc1)OC)CC(C)C
• InChI: InChI=1S/C17H26N2O4/c1-12(2)11-15(16(20)23-4)19-17(21)18-10-9-13-5-7-14(22-3)8-6-13/h5-8,12,15H,9-11H2,1-4H3,(H2,18,19,21)/t15-/m0/s1
• InChIKey: QAXVIQVHHJQSFX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-4-methylpentanoate

Database IDs

• PubChem SID: 164256096
• PubChem CID: 1805349

CALCULATED PROPERTIES

• Acid pKa: 14.594776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3857331
• LogD (pH = 7.4): 2.3857331
• Log P: 2.3857331
• Molar Refractivity: 87.788 cm^3
• Polarizability: 34.38522 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds