(3S)-3-{[(benzyloxy)carbonyl]amino}-4-{[(tert-butoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 139225
• Molecular Formular: C17H24N2O6
• Molecular Mass: 352.38226
• Monoisotopic Mass: 352.1634365
• SMILES: CC(C)(C)OC(=O)NC[C@H](CC(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)C[C@H](NC(=O)OCc1ccccc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O6/c1-17(2,3)25-15(22)18-10-13(9-14(20)21)19-16(23)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m0/s1
• InChIKey: KUMMZCONPFBQTC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(benzyloxy)carbonyl]amino}-4-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-3-{[(benzyloxy)carbonyl]amino}-4-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: Z-D-β-Dbu(Boc)-OH; (S)-4-(Boc-amino)-3-(Z-amino)butyric acid; Nβ-Z-Nγ-Boc-D-3,4-diamino-buttersäure; Nγ-Boc-Nβ-Z-D-3,4-diaminobutyric acid; Z-D-β-Dab(Boc)-OH; (S)-4-(Boc-氨基)-3-(Z-氨基)丁酸; Nβ-Z-Nγ-Boc-D-3,4-二氨基丁酸; Nγ-Boc-Nβ-Z-D-3,4-二氨基丁酸

Database IDs

• CAS Number: 96186-30-0
• MDL Number: MFCD03788644
• PubChem SID: 24857015; 162233473
• PubChem CID: 13458536

CALCULATED PROPERTIES

• Acid pKa: 4.2040524
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6921777
• LogD (pH = 7.4): -1.0236664
• Log P: 2.0070286
• Molar Refractivity: 88.8758 cm^3
• Polarizability: 34.992516 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• 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)
• Empirical Formula (Hill Notation): C17H24N2O6

DETAILS

Sigma Aldrich - 28206

Other Notes
Building block for emeriamine1