tert-butyl (4S)-4-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-4-{[(1S)-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butanoate

• ChemBase ID: 155532
• Molecular Formular: C32H50N4O8
• Molecular Mass: 618.7614
• Monoisotopic Mass: 618.36286458
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C=O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)OCc1ccccc1)CCC(=O)OC(C)(C)C)C)CC(C)C
• InChI: InChI=1S/C32H50N4O8/c1-9-21(4)27(36-31(42)43-19-23-13-11-10-12-14-23)30(41)35-25(15-16-26(38)44-32(6,7)8)29(40)33-22(5)28(39)34-24(18-37)17-20(2)3/h10-14,18,20-22,24-25,27H,9,15-17,19H2,1-8H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)/t21-,22-,24-,25-,27-/m0/s1
• InChIKey: TYFTWYMXUWCOOB-YICLCXKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (4S)-4-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-4-{[(1S)-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butanoate
• IUPAC Traditional name: tert-butyl (4S)-4-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-4-{[(1S)-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}ethyl]carbamoyl}butanoate
• Synonyms: Z-Ile-Glu(O-t-butyl)-Ala-Leucinal

Database IDs

• CAS Number: 158442-41-2
• MDL Number: MFCD00671409
• PubChem SID: 162249670
• PubChem CID: 9960660

CALCULATED PROPERTIES

• Acid pKa: 11.976891
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.248603
• LogD (pH = 7.4): 3.248593
• Log P: 3.2486033
• Molar Refractivity: 163.7794 cm^3
• Polarizability: 64.64175 Å^3
• Polar Surface Area: 169.0 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥80% (HPLC)
• Empirical Formula (Hill Notation): C32H50N4O8

DETAILS

Sigma Aldrich - C6831

Amino Acid Sequence
Z-Ile-Glu(Otbu)-Ala-Leu