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59768-74-0 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid

ChemBase ID: 130905
Molecular Formular: C10H17NO6
Molecular Mass: 247.24508
Monoisotopic Mass: 247.10558727
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CC(=O)OC)C(=O)O
Canonical SMILES:
COC(=O)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C10H17NO6/c1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)/t6-/m0/s1
InChIKey:
WFPSMPYVXFVVFA-LURJTMIESA-N

Cite this record

CBID:130905 http://www.chembase.cn/molecule-130905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methoxy-4-oxobutanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-4-methoxy-4-oxobutanoic acid
Synonyms
Boc-L-aspartic acid 4-methyl ester
Boc-Asp(OMe)-OH
Boc-L-天冬氨酸-4-甲酯
CAS Number
59768-74-0
MDL Number
MFCD00078971
Beilstein Number
4810472
PubChem SID
24849061
162225183
PubChem CID
10977771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10977771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7062669  H Acceptors
H Donor LogD (pH = 5.5) -1.3752841 
LogD (pH = 7.4) -2.8854697  Log P 0.41746822 
Molar Refractivity 56.1748 cm3 Polarizability 22.54816 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 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
Linear Formula
CH3O2CCH2CH[NHCO2C(CH3)3]CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15076 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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