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

• ChemBase ID: 200569
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H21N3O3/c1-10(2)14(15(20)21)19-16(22)17-8-7-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14,18H,7-8H2,1-2H3,(H,20,21)(H2,17,19,22)/t14-/m0/s1
• InChIKey: BHEOONAHJPDLMN-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256479
• PubChem CID: 1758205

CALCULATED PROPERTIES

• H Donor: 4
• LogD (pH = 5.5): 0.7205899
• LogD (pH = 7.4): -0.9661952
• Log P: 2.1296573
• Molar Refractivity: 82.9642 cm^3
• Polarizability: 33.11299 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.104901
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds