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3479-47-8 molecular structure
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(2S)-4-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-4-oxobutanoic acid

ChemBase ID: 132124
Molecular Formular: C19H19NO6
Molecular Mass: 357.35726
Monoisotopic Mass: 357.12123733
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
Canonical SMILES:
O=C(C[C@@H](C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C19H19NO6/c21-17(25-12-14-7-3-1-4-8-14)11-16(18(22)23)20-19(24)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKey:
VUKCNAATVIWRTF-INIZCTEOSA-N

Cite this record

CBID:132124 http://www.chembase.cn/molecule-132124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-4-oxobutanoic acid
IUPAC Traditional name
(2S)-4-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-4-oxobutanoic acid
Synonyms
N-Cbz-L-aspartic acid β-benzyl ester
Z-L-aspartic acid 4-benzyl ester
beta-Benzyl N-benzyloxycarbonyl-L-aspartate
beta-Benzyl N-Cbz-L-aspartate
N-Benzyloxycarbonyl-L-aspartic acid 4-benzyl ester
Z-Asp(OBzl)-OH
N-苄氧羰基-L-天冬氨酸4-苄酯
N-苄氧羰基-L-天冬氨酸-β-苄酯
Cbz-L-天冬氨酸-4-苄酯
CAS Number
3479-47-8
EC Number
222-456-1
MDL Number
MFCD00037820
Beilstein Number
2065292
PubChem SID
162226401
24890228
PubChem CID
47602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 47602 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6406014  H Acceptors
H Donor LogD (pH = 5.5) 0.95627975 
LogD (pH = 7.4) -0.5159818  Log P 2.8124547 
Molar Refractivity 91.5944 cm3 Polarizability 36.032566 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105-107°C expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
TSCA Listed
expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
≥98.0% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C19H19NO6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 95980 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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