2-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]acetamido}acetic acid

• ChemBase ID: 102819
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C15H18N4O4/c16-11(15(23)19-7-13(20)18-8-14(21)22)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17H,5,7-8,16H2,(H,18,20)(H,19,23)(H,21,22)/t11-/m0/s1
• InChIKey: JVTHMUDOKPQBOT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]acetamido}acetic acid
• Synonyms: TRP-GLY-GLY; L-TRYPTOPHYLGLYCYLGLYCINE

Database IDs

• CAS Number: 20762-31-6
• PubChem SID: 162089078
• PubChem CID: 7009665

CALCULATED PROPERTIES

• Acid pKa: 3.3902743
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.298146
• LogD (pH = 7.4): -3.4706206
• Log P: -3.302315
• Molar Refractivity: 81.8098 cm^3
• Polarizability: 32.894855 Å^3
• Polar Surface Area: 137.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02103160

Crystalline