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

• ChemBase ID: 139695
• 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-/m0/s1
• InChIKey: ZYJPUMXJBDHSIF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(^2H₅)phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(^2H₅)phenylpropanoic acid
• Synonyms: N-[(1,1-Dimethylethoxy)carbonyl]-L-phenyl-d5-alanine; tert-Butoxycarbonyl-L-phenyl-d5-alanine; (2S)-2-((tert-Butoxycarbonyl)amino)-3-phenyl-d5-propionic Acid; N-Boc-L-phenyl-d5-alanine; N-(tert-Butoxycarbonyl)-L-phenyl-d5-alanine; L-Phenyl-d5-alanine, N-t-Boc derivative; Boc-Phe-OH-(phenyl-d5); N-(叔丁氧羰基)-L-苯基-d5-丙氨酸; L-苯基-d5-丙氨酸, N-t-Boc 衍生物; Boc-L-苯丙氨酸-苯基-d5

Database IDs

• CAS Number: 121695-40-7
• MDL Number: MFCD01074193
• PubChem SID: 162233943; 24881245
• PubChem CID: 16217409

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

• Solubility: Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 85-87 °C(lit.)
• Optical Rotation: [α]20/D +25°, c = 1 in ethanol
• Mass Shift: M+5

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 270.25 by atom % calculation
• Linear Formula: C6D5CH2CH(NH-Boc)CO2H

DETAILS

Sigma Aldrich - 589551

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.