2-[(2S)-2-[(1,5-dimethyl-1H-indol-2-yl)formamido]propanamido]acetic acid

• ChemBase ID: 213443
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N[C@H](C(=O)NCC(=O)O)C
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)c1cc2c(n1C)ccc(c2)C)C
• InChI: InChI=1S/C16H19N3O4/c1-9-4-5-12-11(6-9)7-13(19(12)3)16(23)18-10(2)15(22)17-8-14(20)21/h4-7,10H,8H2,1-3H3,(H,17,22)(H,18,23)(H,20,21)/t10-/m0/s1
• InChIKey: ZPZPWAHCRURRQD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-[(1,5-dimethyl-1H-indol-2-yl)formamido]propanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-[(1,5-dimethylindol-2-yl)formamido]propanamido]acetic acid

Database IDs

• PubChem SID: 164269353
• PubChem CID: 7070145

CALCULATED PROPERTIES

• Acid pKa: 3.6637623
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0889252
• LogD (pH = 7.4): -2.5748248
• Log P: 0.74488705
• Molar Refractivity: 84.317 cm^3
• Polarizability: 32.84389 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds