(2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 280400
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18)/t10-/m0/s1
• InChIKey: NWLXJVDJMARXSP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: (2S)-2-[(aminocarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• CAS Number: 89595-64-2
• MDL Number: MFCD00056924
• PubChem SID: 180665931
• PubChem CID: 688417

CALCULATED PROPERTIES

• Acid pKa: 4.0603576
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.7899486
• LogD (pH = 7.4): -2.4617558
• Log P: 0.66167814
• Molar Refractivity: 64.3233 cm^3
• Polarizability: 25.75689 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%