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

• ChemBase ID: 104764
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C16H19N3O5/c17-11(7-9-8-18-12-4-2-1-3-10(9)12)15(22)19-13(16(23)24)5-6-14(20)21/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: PWIQCLSQVQBOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(1H-indol-3-yl)propanamido]pentanedioic acid
• IUPAC Traditional name: 2-[2-amino-3-(1H-indol-3-yl)propanamido]pentanedioic acid
• Synonyms: TRP-GLU

Database IDs

• CAS Number: 36099-95-3
• PubChem SID: 162091965
• PubChem CID: 3634442

CALCULATED PROPERTIES

• Acid pKa: 3.370848
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.3310075
• LogD (pH = 7.4): -5.133873
• Log P: -2.2415392
• Molar Refractivity: 84.2906 cm^3
• Polarizability: 34.051895 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

DETAILS

MP Biomedicals - 02157147

Crystalline