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

• ChemBase ID: 39380
• Molecular Formular: C20H30N2O6
• Molecular Mass: 394.462
• Monoisotopic Mass: 394.21038669
• SMILES: N(CCCC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC[C@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C20H30N2O6/c1-20(2,3)28-19(26)22-16(13-17(23)24)11-7-8-12-21-18(25)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: MAHOLRAVFZCBFL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01862937
• Beilstein Number: 8083143
• PubChem SID: 24848970; 161002687
• PubChem CID: 2761530

CALCULATED PROPERTIES

• Acid pKa: 4.3295293
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8319627
• LogD (pH = 7.4): 0.08762102
• 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

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 14978

Packaging
1 g in poly bottle