(2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-3-methylpentanoic acid

• ChemBase ID: 199580
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H23N3O3/c1-3-11(2)15(16(21)22)20-17(23)18-9-8-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,15,19H,3,8-9H2,1-2H3,(H,21,22)(H2,18,20,23)/t11?,15-/m0/s1
• InChIKey: NWBIIQOQPPPDLF-MHTVFEQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164255490
• PubChem CID: 16399429

CALCULATED PROPERTIES

• Acid pKa: 4.155546
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.2133818
• LogD (pH = 7.4): -0.4889796
• Log P: 2.5742261
• Molar Refractivity: 87.5652 cm^3
• Polarizability: 34.953888 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds