(2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-methylpentanoic acid

• ChemBase ID: 198893
• Molecular Formular: C17H26N2O5
• Molecular Mass: 338.39874
• Monoisotopic Mass: 338.18417194
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)NCCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C17H26N2O5/c1-5-11(2)15(16(20)21)19-17(22)18-9-8-12-6-7-13(23-3)14(10-12)24-4/h6-7,10-11,15H,5,8-9H2,1-4H3,(H,20,21)(H2,18,19,22)/t11?,15-/m0/s1
• InChIKey: CSPOTFFWFMZIRE-MHTVFEQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164254803
• PubChem CID: 16399280

CALCULATED PROPERTIES

• Acid pKa: 3.890469
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.54523706
• LogD (pH = 7.4): -1.0583684
• Log P: 2.1601214
• Molar Refractivity: 89.4051 cm^3
• Polarizability: 34.843334 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds