(4S)-4-{[(tert-butoxy)carbonyl]amino}-5-oxo-5-phenoxypentanoic acid

• ChemBase ID: 151876
• Molecular Formular: C16H21NO6
• Molecular Mass: 323.34104
• Monoisotopic Mass: 323.1368874
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)Oc1ccccc1
• Canonical SMILES: O=C([C@@H](NC(=O)OC(C)(C)C)CCC(=O)O)Oc1ccccc1
• InChI: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-10-13(18)19)14(20)22-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1
• InChIKey: UUGORLVQLJSWBX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-{[(tert-butoxy)carbonyl]amino}-5-oxo-5-phenoxypentanoic acid
• IUPAC Traditional name: (4S)-4-[(tert-butoxycarbonyl)amino]-5-oxo-5-phenoxypentanoic acid
• Synonyms: Boc-L-glutamic acid 1-phenyl ester; Boc-Glu-OPh; Boc-L-谷氨酸-1-苯酯

Database IDs

• CAS Number: 59587-94-9
• MDL Number: MFCD00057953
• Beilstein Number: 7340685
• PubChem SID: 24849094; 162246022
• PubChem CID: 6453829

CALCULATED PROPERTIES

• Acid pKa: 4.108442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.95839906
• LogD (pH = 7.4): -0.7295262
• Log P: 2.3640878
• Molar Refractivity: 80.7074 cm^3
• Polarizability: 31.990805 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C16H21NO6

DETAILS

Sigma Aldrich - 15115

Packaging
1 g in poly bottle