(2S)-2-[2-(1H-indol-3-yl)acetamido]pentanedioic acid

• ChemBase ID: 215318
• Molecular Formular: C15H16N2O5
• Molecular Mass: 304.29794
• Monoisotopic Mass: 304.10592162
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N[C@H](C(=O)O)CCC(=O)O
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/t12-/m0/s1
• InChIKey: YRKLGWOHYXIKSF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271228
• PubChem CID: 7097227

CALCULATED PROPERTIES

• Polarizability: 30.688532 Å^3
• Polar Surface Area: 119.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.6490014
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.1546793
• LogD (pH = 7.4): -5.4312344
• Log P: 0.8200864
• Molar Refractivity: 76.5399 cm^3

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds