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

• ChemBase ID: 134016
• Molecular Formular: C21H32N2O5
• Molecular Mass: 392.48918
• Monoisotopic Mass: 392.23112213
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
• InChI: InChI=1S/C21H32N2O5/c1-14(2)11-17(19(24)22-18(12-15(3)4)20(25)27-5)23-21(26)28-13-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13H2,1-5H3,(H,22,24)(H,23,26)/t17-,18-/m0/s1
• InChIKey: FYKHRTVYUNLJLJ-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-4-methylpentanoate
• Synonyms: Z-Leu-Leu methyl ester

Database IDs

• CAS Number: 3504-37-8
• MDL Number: MFCD00026492
• PubChem SID: 162228293; 24892936
• PubChem CID: 7237624

CALCULATED PROPERTIES

• Acid pKa: 12.371829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.701495
• LogD (pH = 7.4): 3.7014909
• Log P: 3.701495
• Molar Refractivity: 105.591 cm^3
• Polarizability: 41.84304 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - C7131

Amino Acid Sequence
Z-Leu-Leu-Omet