(2S)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 346550
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: n1c(c(sc1)CCC(=O)N[C@H](C(=O)O)Cc1ccncc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccncc1)CCc1scnc1C
• InChI: InChI=1S/C15H17N3O3S/c1-10-13(22-9-17-10)2-3-14(19)18-12(15(20)21)8-11-4-6-16-7-5-11/h4-7,9,12H,2-3,8H2,1H3,(H,18,19)(H,20,21)/t12-/m0/s1
• InChIKey: DZBAHEMHQPDCFY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]-3-(pyridin-4-yl)propanoic acid
• Synonyms: N-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-(4-pyridinyl)-L-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.889371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5968666
• LogD (pH = 7.4): -2.1849878
• Log P: -0.11255061
• Molar Refractivity: 81.4641 cm^3
• Polarizability: 31.40188 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.09
• LOG S: -1.62
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 7