(3S)-3-{[(benzyloxy)carbonyl]amino}-7-{[(tert-butoxy)carbonyl]amino}heptanoic acid

• ChemBase ID: 141812
• Molecular Formular: C20H30N2O6
• Molecular Mass: 394.462
• Monoisotopic Mass: 394.21038669
• SMILES: CC(C)(C)OC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OCc1ccccc1)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H30N2O6/c1-20(2,3)28-18(25)21-12-8-7-11-16(13-17(23)24)22-19(26)27-14-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)/t16-/m0/s1
• InChIKey: FILVPJFCVOSPHX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(benzyloxy)carbonyl]amino}-7-{[(tert-butoxy)carbonyl]amino}heptanoic acid
• IUPAC Traditional name: (3S)-3-{[(benzyloxy)carbonyl]amino}-7-[(tert-butoxycarbonyl)amino]heptanoic acid
• Synonyms: (S)-7-(Boc-amino)-3-(Z-amino)heptanoic acid; Nβ-Z-Nω-Boc-L-β-homolysine; Nω-Boc-Nβ-Z-L-β-homolysine; Z-β-Homolys(Boc)-OH; (S)-7-(Boc-氨基)-3-(Z-氨基)庚酸; Nβ-Z-Nω-Boc-L-β-高赖氨酸; Nω-Boc-Nβ-Z-L-β-高赖氨酸

Database IDs

• MDL Number: MFCD05865264
• PubChem SID: 24889285; 162236046
• PubChem CID: 16218735

CALCULATED PROPERTIES

• Acid pKa: 4.096866
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6121857
• LogD (pH = 7.4): -0.07198675
• Log P: 3.0289197
• Molar Refractivity: 102.9868 cm^3
• Polarizability: 40.48239 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 13
• 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

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C20H30N2O6