2-[(3S)-3-[(1H-indol-3-yl)methyl]-2-oxopiperazin-1-yl]acetic acid

• ChemBase ID: 802625
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: C(C(=O)O)N1C(=O)[C@@H](NCC1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CN1CCN[C@H](C1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H17N3O3/c19-14(20)9-18-6-5-16-13(15(18)21)7-10-8-17-12-4-2-1-3-11(10)12/h1-4,8,13,16-17H,5-7,9H2,(H,19,20)/t13-/m0/s1
• InChIKey: HEINGIJSGHVPJB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-[(1H-indol-3-yl)methyl]-2-oxopiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3S)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]acetic acid
• Synonyms: [(S)-3-(1H-INDOL-3-YLMETHYL)-2-OXO-PIPERAZIN-1-YL]-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7125332
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8761883
• LogD (pH = 7.4): -2.304898
• Log P: -1.8810263
• Molar Refractivity: 76.7086 cm^3
• Polarizability: 30.93439 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%