(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)amino]propanoic acid

• ChemBase ID: 812921
• Molecular Formular: C17H15N3O4
• Molecular Mass: 325.3187
• Monoisotopic Mass: 325.10625598
• SMILES: N([C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cccc2)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H15N3O4/c21-17(22)16(19-12-5-7-13(8-6-12)20(23)24)9-11-10-18-15-4-2-1-3-14(11)15/h1-8,10,16,18-19H,9H2,(H,21,22)/t16-/m0/s1
• InChIKey: ZTSODNVSGHZJJO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)amino]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)amino]propanoic acid
• Synonyms: (S)-N-(4-NITRO-PHENYL)-L-TRYPTOPHAN

CALCULATED PROPERTIES

• Acid pKa: 3.7907984
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4767543
• LogD (pH = 7.4): -0.078740135
• Log P: 3.187844
• Molar Refractivity: 88.8563 cm^3
• Polarizability: 34.155758 Å^3
• Polar Surface Area: 108.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%