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2480-93-5 molecular structure
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(2S)-5-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}pentanoic acid

ChemBase ID: 38712
Molecular Formular: C18H26N2O6
Molecular Mass: 366.40884
Monoisotopic Mass: 366.17908656
SMILES and InChIs

SMILES:
C([C@@H](C(=O)O)NC(=O)OC(C)(C)C)CCNC(=O)OCc1ccccc1
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-/m0/s1
InChIKey:
QYYCZJUFHDLLOJ-AWEZNQCLSA-N

Cite this record

CBID:38712 http://www.chembase.cn/molecule-38712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-5-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}pentanoic acid
IUPAC Traditional name
(2S)-5-{[(benzyloxy)carbonyl]amino}-2-[(tert-butoxycarbonyl)amino]pentanoic acid
Synonyms
Nα-Boc-Nδ-Cbz-L-ornithine
Nα-Boc-Nδ-Z-L-ornithine
Nδ-Z-Nα-Boc-L-ornithine
Boc-Orn(Z)-OH
(S)-5-(((Benzyloxy)carbonyl)amino)-2-((tert-butoxycarbonyl)amino)pentanoic acid
Boc-Nd-benzyloxycarbonyl-L-ornithine
N-α-t-BOC-N-δ-CBZ-L-ORNITHINE
Nδ-Z-Nα-Boc-L-鸟氨酸
Nα-Boc-Nδ-Cbz-L-鸟氨酸
Nα-叔丁氧羰基-Nδ-苄氧羰基-L-鸟氨酸
CAS Number
2480-93-5
MDL Number
MFCD00038259
Beilstein Number
2783761
PubChem SID
24849553
161002019
PubChem CID
7269338

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7803996  H Acceptors
H Donor LogD (pH = 5.5) 0.77839905 
LogD (pH = 7.4) -0.77174675  Log P 2.4995277 
Molar Refractivity 93.7615 cm3 Polarizability 36.82108 Å3
Polar Surface Area 113.96 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C18H26N2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15565 external link
Packaging
5, 25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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