(2S)-2-{[5-(carboxymethyl)pyrimidin-4-yl]amino}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 514975
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](Nc1c(CC(=O)O)cncn1)C(=O)O
• Canonical SMILES: OC(=O)Cc1cncnc1N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H16N4O4/c22-15(23)6-11-7-18-9-20-16(11)21-14(17(24)25)5-10-8-19-13-4-2-1-3-12(10)13/h1-4,7-9,14,19H,5-6H2,(H,22,23)(H,24,25)(H,18,20,21)/t14-/m0/s1
• InChIKey: XZGVKSAJMOZSJT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[5-(carboxymethyl)pyrimidin-4-yl]amino}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[5-(carboxymethyl)pyrimidin-4-yl]amino}-3-(1H-indol-3-yl)propanoic acid
• Synonyms: N-[5-(carboxymethyl)pyrimidin-4-yl]-L-tryptophan

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.270913
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.8911934
• LogD (pH = 7.4): -4.914624
• Log P: -0.20017284
• Molar Refractivity: 90.8212 cm^3
• Polarizability: 34.720764 Å^3
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.89
• LOG S: -1.17
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 7