4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 152593
• Molecular Formular: C19H20N2O6
• Molecular Mass: 372.3719
• Monoisotopic Mass: 372.13213637
• SMILES: CC(C)[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C19H20N2O6/c1-13(2)17(20-19(23)26-12-14-6-4-3-5-7-14)18(22)27-16-10-8-15(9-11-16)21(24)25/h3-11,13,17H,12H2,1-2H3,(H,20,23)/t17-/m0/s1
• InChIKey: GLFONBITBIYJPS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• Synonyms: Z-L-valine 4-nitrophenyl ester; Z-Val-ONp; Z-Val-ONp; Z-L-缬氨酸 4-硝基苯酯

Database IDs

• CAS Number: 10512-93-3
• EC Number: 234-047-5
• MDL Number: MFCD00038116
• Beilstein Number: 1895803
• PubChem SID: 162246738; 24890395
• PubChem CID: 112124

CALCULATED PROPERTIES

• Acid pKa: 12.713683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2152314
• LogD (pH = 7.4): 4.2152295
• Log P: 4.2152314
• Molar Refractivity: 96.0401 cm^3
• Polarizability: 37.369907 Å^3
• Polar Surface Area: 107.77 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: 2-8°C

Product Information

• Purity: ≥96.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C19H20N2O6