(2S)-2-[3-(1H-indol-1-yl)propanamido]-3-methylbutanoic acid

• ChemBase ID: 223940
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: n1(ccc2c1cccc2)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C16H20N2O3/c1-11(2)15(16(20)21)17-14(19)8-10-18-9-7-12-5-3-4-6-13(12)18/h3-7,9,11,15H,8,10H2,1-2H3,(H,17,19)(H,20,21)/t15-/m0/s1
• InChIKey: QAJXBYZLSYVJKV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279850
• PubChem CID: 49652606

CALCULATED PROPERTIES

• Acid pKa: 4.14147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98742795
• LogD (pH = 7.4): -0.7107584
• Log P: 2.3616562
• Molar Refractivity: 79.1182 cm^3
• Polarizability: 31.977015 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds