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

• ChemBase ID: 104766
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: NC(Cc1c[nH]c2c1cccc2)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
• Canonical SMILES: O=C(C(Cc1c[nH]c2c1cccc2)N)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)
• InChIKey: NQIHMZLGCZNZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: L-tryptophyl-L-tryptophan
• Synonyms: TRP-TRP

Database IDs

• CAS Number: 20696-60-0
• PubChem SID: 162092010
• PubChem CID: 318292

CALCULATED PROPERTIES

• Acid pKa: 3.834065
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): 0.1291601
• LogD (pH = 7.4): 0.038712483
• Log P: 0.1313449
• Molar Refractivity: 109.2057 cm^3
• Polarizability: 44.637867 Å^3
• Polar Surface Area: 124.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02157149

Crystalline