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

• ChemBase ID: 102307
• Molecular Formular: C16H21N3O7
• Molecular Mass: 367.35384
• Monoisotopic Mass: 367.13795003
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)N)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C([C@@H](NC(=O)OC(C)(C)C)CCC(=O)N)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H21N3O7/c1-16(2,3)26-15(22)18-12(8-9-13(17)20)14(21)25-11-6-4-10(5-7-11)19(23)24/h4-7,12H,8-9H2,1-3H3,(H2,17,20)(H,18,22)/t12-/m0/s1
• InChIKey: HJMMCTZLXOVMFB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-2-[(tert-butoxycarbonyl)amino]-4-carbamoylbutanoate
• Synonyms: Boc-Gln-ONp; Boc-L-glutamine 4-nitrophenyl ester; Boc-Gln-ONp; N-α-t-BOC-L-GLUTAMINE-p-NITROPHENYL ESTER; Boc-L-谷氨酰胺-4-硝基苯酯

Database IDs

• CAS Number: 15387-45-8
• MDL Number: MFCD00065572
• Beilstein Number: 1896303
• PubChem SID: 24849085; 162089981
• PubChem CID: 7017891

CALCULATED PROPERTIES

• Acid pKa: 12.64513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4971294
• LogD (pH = 7.4): 1.4971273
• Log P: 1.4971294
• Molar Refractivity: 88.8501 cm^3
• Polarizability: 34.64862 Å^3
• Polar Surface Area: 150.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C16H21N3O7

DETAILS

MP Biomedicals - 02101070

Crystalline