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

• ChemBase ID: 130906
• Molecular Formular: C15H19N3O7
• Molecular Mass: 353.32726
• Monoisotopic Mass: 353.12229996
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NC(=O)C[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19N3O7/c1-15(2,3)25-14(21)17-11(8-12(16)19)13(20)24-10-6-4-9(5-7-10)18(22)23/h4-7,11H,8H2,1-3H3,(H2,16,19)(H,17,21)/t11-/m0/s1
• InChIKey: IAPXDJMULQXGDD-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-carbamoylpropanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-carbamoylpropanoate
• Synonyms: Nα-Boc-L-asparagine 4-nitrophenyl ester; Boc-Asn-ONp; Nα-Boc-L-天冬酰胺-4-硝基苯基酯

Database IDs

• CAS Number: 4587-33-1
• MDL Number: MFCD00056109
• Beilstein Number: 1895460
• PubChem SID: 162225184; 24849051
• PubChem CID: 439663

CALCULATED PROPERTIES

• Acid pKa: 12.42751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2084682
• LogD (pH = 7.4): 1.2084646
• Log P: 1.2084682
• Molar Refractivity: 85.0993 cm^3
• Polarizability: 32.829536 Å^3
• Polar Surface Area: 153.54 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
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C15H19N3O7

DETAILS

Sigma Aldrich - 15065

Packaging
5 g in poly bottle