2-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 162659
• Molecular Formular: C16H22N2O6
• Molecular Mass: 338.35568
• Monoisotopic Mass: 338.14778643
• SMILES: c1cccc(c1[N+](=O)[O-])OC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccccc1[N+](=O)[O-])C(C)C
• InChI: InChI=1S/C16H22N2O6/c1-10(2)13(17-15(20)24-16(3,4)5)14(19)23-12-9-7-6-8-11(12)18(21)22/h6-10,13H,1-5H3,(H,17,20)/t13-/m0/s1
• InChIKey: VLDCNDJHWYOCCG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 2-nitrophenyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate
• Synonyms: N-[(1,1-Dimethylethoxy)carbonyl]-L-valine 2-Nitrophenyl Ester; tert-Butoxycarbonyl-L-valine o-Nitrophenyl Ester; N-Boc-L-valine-O-nitrophenyl Ester

Database IDs

• CAS Number: 41120-72-3
• PubChem SID: 162256794
• PubChem CID: 14186935

CALCULATED PROPERTIES

• Acid pKa: 12.659588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.544718
• LogD (pH = 7.4): 3.544716
• Log P: 3.544718
• Molar Refractivity: 86.2373 cm^3
• Polarizability: 33.34984 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol; Tetrahydrofuran
• Apperance: Yellow Solid