(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(pyrimidin-5-yl)propanoic acid

• ChemBase ID: 274811
• Molecular Formular: C12H17N3O4
• Molecular Mass: 267.28108
• Monoisotopic Mass: 267.12190604
• SMILES: C(=O)(N[C@@H](C(=O)O)Cc1cncnc1)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H](Cc1cncnc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-9(10(16)17)4-8-5-13-7-14-6-8/h5-7,9H,4H2,1-3H3,(H,15,18)(H,16,17)/t9-/m1/s1
• InChIKey: DHLBWJUPHCVNME-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(pyrimidin-5-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(pyrimidin-5-yl)propanoic acid
• Synonyms: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(pyrimidin-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD20501910
• PubChem SID: 164330721
• PubChem CID: 54593380

CALCULATED PROPERTIES

• Acid pKa: 3.355085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.494702
• LogD (pH = 7.4): -2.7701557
• Log P: 0.6462021
• Molar Refractivity: 66.6536 cm^3
• Polarizability: 25.79314 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.136

Product Information

• Purity: 95%