(2R)-2-[2-(1H-indol-3-yl)acetamido]-3-methylbutanoic acid

• ChemBase ID: 218883
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N[C@@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)N[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m1/s1
• InChIKey: AZEGJHGXTSUPPG-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-(1H-indol-3-yl)acetamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-[2-(1H-indol-3-yl)acetamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164274793
• PubChem CID: 688152

CALCULATED PROPERTIES

• Acid pKa: 4.154071
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6984864
• LogD (pH = 7.4): -1.0034429
• Log P: 2.0607324
• Molar Refractivity: 74.7451 cm^3
• Polarizability: 30.133419 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds