2-amino-4-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

• ChemBase ID: 104795
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: NC(CCC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O)C(=O)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CCC(C(=O)O)N
• InChI: InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)
• InChIKey: CATMPQFFVNKDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 2-amino-4-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid
• Synonyms: γ-GLU-TRP; γ-Glu-Trp

Database IDs

• CAS Number: 66471-20-3
• MDL Number: MFCD00057875
• PubChem SID: 162092274; 24895017
• PubChem CID: 3989307

CALCULATED PROPERTIES

• Acid pKa: 1.9757098
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.4488432
• LogD (pH = 7.4): -5.1175094
• Log P: -2.0427978
• Molar Refractivity: 84.2906 cm^3
• Polarizability: 34.051888 Å^3
• Polar Surface Area: 145.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C16H19N3O5