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

• ChemBase ID: 212048
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NC(C(=O)O)C(CC)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H22N2O3/c1-3-11(2)16(17(21)22)19-15(20)9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,16,18H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: TWNZZZOKICMJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267958
• PubChem CID: 4839695

CALCULATED PROPERTIES

• Acid pKa: 4.183254
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6153164
• LogD (pH = 7.4): -0.09491538
• Log P: 2.9498696
• Molar Refractivity: 83.9471 cm^3
• Polarizability: 33.818455 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds