(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2H5)phenylpropanoic acid

• ChemBase ID: 136669
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
• InChIKey: ZYJPUMXJBDHSIF-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(^2H₅)phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(^2H₅)phenylpropanoic acid
• Synonyms: Boc-D-Phenylalanine-(phenyl-d5); Boc-D-Phe-OH-(phenyl-d5)

Database IDs

• MDL Number: MFCD06658900
• PubChem SID: 162230939
• PubChem CID: 71309974

CALCULATED PROPERTIES

• Acid pKa: 4.0592823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1170568
• LogD (pH = 7.4): -0.5543741
• Log P: 2.5697124
• Molar Refractivity: 69.9893 cm^3
• Polarizability: 27.520054 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-87 °C(lit.)
• Mass Shift: M+5

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 270.29 by atom % calculation
• Empirical Formula (Hill Notation): C14D5H14NO4

DETAILS

Sigma Aldrich - 754404

包装
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