(2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-methylpentanoic acid

• ChemBase ID: 201086
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H23N3O3/c1-11(2)9-15(16(21)22)20-17(23)18-8-7-12-10-19-14-6-4-3-5-13(12)14/h3-6,10-11,15,19H,7-9H2,1-2H3,(H,21,22)(H2,18,20,23)/t15-/m0/s1
• InChIKey: XGNDDBSZBDZNDK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164256996
• PubChem CID: 1758991

CALCULATED PROPERTIES

• Acid pKa: 4.159224
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.1389226
• LogD (pH = 7.4): -0.56451017
• Log P: 2.4962723
• Molar Refractivity: 87.6422 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