(2R)-5-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 152177
• Molecular Formular: C18H26N2O6
• Molecular Mass: 366.40884
• Monoisotopic Mass: 366.17908656
• SMILES: CC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(OCc1ccccc1)NCCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O6/c1-18(2,3)26-17(24)20-14(15(21)22)10-7-11-19-16(23)25-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m1/s1
• InChIKey: QYYCZJUFHDLLOJ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2R)-5-{[(benzyloxy)carbonyl]amino}-2-[(tert-butoxycarbonyl)amino]pentanoic acid
• Synonyms: Nδ-Z-Nα-Boc-D-ornithine; Boc-D-Orn(Z)-OH; Nα-Boc-Nδ-Z-D-ornithine; Nα-叔丁氧羰基-Nδ-苄氧羰基-D-鸟氨酸; Nδ-Z-Nα-Boc-D-鸟氨酸

Database IDs

• CAS Number: 16937-92-1
• MDL Number: MFCD00069970
• Beilstein Number: 2400891
• PubChem SID: 162246322; 24849181
• PubChem CID: 7272030

CALCULATED PROPERTIES

• Acid pKa: 3.7803996
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.77839905
• LogD (pH = 7.4): -0.77174675
• Log P: 2.4995277
• Molar Refractivity: 93.7615 cm^3
• Polarizability: 36.82108 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• 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): C18H26N2O6

DETAILS

Sigma Aldrich - 15193

Packaging
5 g in poly bottle