(2S)-2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 446418
• Molecular Formular: C16H18N4O5
• Molecular Mass: 346.33792
• Monoisotopic Mass: 346.1277197
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H18N4O5/c1-19-12(8-13(22)20(2)16(19)25)15(24)18-11(14(17)23)7-9-3-5-10(21)6-4-9/h3-6,8,11,21H,7H2,1-2H3,(H2,17,23)(H,18,24)/t11-/m0/s1
• InChIKey: LGNUOHYDYAIVKK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• Synonyms: N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503271
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7710559
• LogD (pH = 7.4): -0.7744029
• Log P: -0.77101296
• Molar Refractivity: 88.7875 cm^3
• Polarizability: 33.338528 Å^3
• Polar Surface Area: 133.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.56
• LOG S: -1.98
• Polar Surface Area: 136.42 Å^2
• Rotatable Bonds: 5