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35264-04-1 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-ethylpentanoic acid

ChemBase ID: 162577
Molecular Formular: C12H23NO4
Molecular Mass: 245.31532
Monoisotopic Mass: 245.16270822
SMILES and InChIs

SMILES:
[C@@H](C(CC)CC)(NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
CCC([C@@H](C(=O)O)NC(=O)OC(C)(C)C)CC
InChI:
InChI=1S/C12H23NO4/c1-6-8(7-2)9(10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKey:
IWFUADFCRJVRNH-VIFPVBQESA-N

Cite this record

CBID:162577 http://www.chembase.cn/molecule-162577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-ethylpentanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-ethylpentanoic acid
Synonyms
N-[(1,1-Dimethylethoxy)carbonyl]-3-ethyl-L-norvaline
N-Boc-3-ethyl L-Norvaline
CAS Number
35264-04-1
PubChem SID
162256712
PubChem CID
29974645

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B655400 external link Add to cart
PubChem 29974645 external link
Data Source Data ID Price
TRC
B655400 external link Add to cart Please log in.
Data Source Data ID
PubChem 29974645 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.248227  H Acceptors
H Donor LogD (pH = 5.5) 1.4168649 
LogD (pH = 7.4) -0.3100512  Log P 2.6900187 
Molar Refractivity 63.5679 cm3 Polarizability 25.295286 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
88-90°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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