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

• ChemBase ID: 38957
• Molecular Formular: C14H18ClNO4
• Molecular Mass: 299.75002
• Monoisotopic Mass: 299.09243574
• SMILES: c1c(cc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
• InChIKey: RCZHBTHQISEPPP-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-chlorophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(3-chlorophenyl)propanoic acid
• Synonyms: 3-Chloro-L-phenylalanine, N-BOC protected; Boc-3-chloro-D-phenylalanine; Boc-3-chloro-D-phenylalanine; Boc-D-Phe(3-Cl)-OH; Boc-D-3-氯苯丙氨酸

Database IDs

• CAS Number: 80102-25-6; 114873-03-9
• MDL Number: MFCD00672515; MFCD00672516
• PubChem SID: 161002264
• PubChem CID: 7020827

CALCULATED PROPERTIES

• Acid pKa: 3.8247204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4954337
• LogD (pH = 7.4): -0.07709869
• Log P: 3.173757
• Molar Refractivity: 74.7941 cm^3
• Polarizability: 29.41421 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C14H18ClNO4

DETAILS

Sigma Aldrich - 672750

Packaging
1 g in poly tube