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

• ChemBase ID: 102346
• Molecular Formular: C20H22N2O6
• Molecular Mass: 386.39848
• Monoisotopic Mass: 386.14778643
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C20H22N2O6/c1-14(2)12-18(21-20(24)27-13-15-6-4-3-5-7-15)19(23)28-17-10-8-16(9-11-17)22(25)26/h3-11,14,18H,12-13H2,1-2H3,(H,21,24)/t18-/m0/s1
• InChIKey: UALXQWNUXKECJD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate
• Synonyms: Z-Leu-ONp; N-CBZ-L-LEUCINE-p-NITROPHENYL ESTER; (S)-4-Nitrophenyl 2-(((benzyloxy)carbonyl)amino)-4-methylpentanoate; Z-L-leucine 4-nitrophenyl ester; Z-Leu-ONp; Z-L-亮氨酸 4-硝基苯酯

Database IDs

• CAS Number: 1738-87-0
• EC Number: 217-098-8
• MDL Number: MFCD00024656
• Beilstein Number: 1896374
• PubChem SID: 162088738; 24890346
• PubChem CID: 97647

CALCULATED PROPERTIES

• Acid pKa: 12.793306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.581846
• LogD (pH = 7.4): 4.581845
• Log P: 4.581846
• Molar Refractivity: 100.7181 cm^3
• Polarizability: 39.20217 Å^3
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C20H22N2O6

DETAILS

MP Biomedicals - 02101251

Crystalline