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71447-58-0 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(cyclopentyloxy)-4-oxobutanoic acid

ChemBase ID: 139236
Molecular Formular: C14H23NO6
Molecular Mass: 301.33552
Monoisotopic Mass: 301.15253746
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCC1)C(=O)O
Canonical SMILES:
O=C(C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OC1CCCC1
InChI:
InChI=1S/C14H23NO6/c1-14(2,3)21-13(19)15-10(12(17)18)8-11(16)20-9-6-4-5-7-9/h9-10H,4-8H2,1-3H3,(H,15,19)(H,17,18)/t10-/m0/s1
InChIKey:
KZNUOIDFRKKMRF-JTQLQIEISA-N

Cite this record

CBID:139236 http://www.chembase.cn/molecule-139236.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-(cyclopentyloxy)-4-oxobutanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-4-(cyclopentyloxy)-4-oxobutanoic acid
Synonyms
Boc-L-aspartic acid 4-cyclopentyl ester
Boc-Asp(OcPn)-OH
Boc-L-天冬氨酸-4-环戊酯
CAS Number
71447-58-0
MDL Number
MFCD00057818
Beilstein Number
2166414
PubChem SID
24849060
162233484
PubChem CID
7005062

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15074 external link Add to cart Please log in.
Data Source Data ID
PubChem 7005062 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8590815  H Acceptors
H Donor LogD (pH = 5.5) 0.12701271 
LogD (pH = 7.4) -1.4620804  Log P 1.7721701 
Molar Refractivity 72.588 cm3 Polarizability 29.113537 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
Empirical Formula (Hill Notation)
C14H23NO6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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