(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[(2,2-dimethylpropanoyl)oxy]butanoic acid

• ChemBase ID: 295809
• Molecular Formular: C14H25NO6
• Molecular Mass: 303.3514
• Monoisotopic Mass: 303.16818753
• SMILES: CC(C)(C)C(=O)OCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCOC(=O)C(C)(C)C
• InChI: InChI=1S/C14H25NO6/c1-13(2,3)11(18)20-8-7-9(10(16)17)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,16,17)/t9-/m0/s1
• InChIKey: ULBGHFWLEDWEMN-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[(2,2-dimethylpropanoyl)oxy]butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-[(2,2-dimethylpropanoyl)oxy]butanoic acid
• Synonyms: Boc-Glu(OtBu)-OH; N-tert-Butoxycarbonyl-L-glutamic acid 4-tert-butyl ester; N-Boc-L-glutamic acid 5-tert-butyl ester; N-Boc-L-天冬氨酸叔丁酯

Database IDs

• CAS Number: 13726-84-6
• MDL Number: MFCD00038257
• PubChem SID: 180681340
• PubChem CID: 42552837

CALCULATED PROPERTIES

• Acid pKa: 3.974663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6332756
• LogD (pH = 7.4): -1.0063243
• Log P: 2.1670976
• Molar Refractivity: 74.6333 cm^3
• Polarizability: 29.820028 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%