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

• ChemBase ID: 102304
• Molecular Formular: C14H18N2O6
• Molecular Mass: 310.30252
• Monoisotopic Mass: 310.11648631
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: C[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O6/c1-9(15-13(18)22-14(2,3)4)12(17)21-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H3,(H,15,18)/t9-/m0/s1
• InChIKey: SUHFNHHZORGDFI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: Boc-L-alanine 4-nitrophenyl ester; Boc-Ala-ONp; N-α-t-BOC-L-ALANINE-p-NITROPHENYL ESTER; Boc-L-丙氨酸-4-硝基苯酯

Database IDs

• CAS Number: 2483-49-0
• EC Number: 219-621-5
• MDL Number: MFCD00038117
• Beilstein Number: 1892073
• PubChem SID: 162088183; 24849040
• PubChem CID: 7021877

CALCULATED PROPERTIES

• Acid pKa: 12.505141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6572227
• LogD (pH = 7.4): 2.6572196
• Log P: 2.6572227
• Molar Refractivity: 77.2417 cm^3
• Polarizability: 29.696312 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 7
• 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: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C14H18N2O6

DETAILS

MP Biomedicals - 02101062

Crystalline

Sigma Aldrich - 15052

Packaging
5 g in poly bottle