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105504-72-1 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-3-methylbutanoic acid

ChemBase ID: 39170
Molecular Formular: C10H19NO5
Molecular Mass: 233.26156
Monoisotopic Mass: 233.12632271
SMILES and InChIs

SMILES:
C(C(C)(C)O)(C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC(C(O)(C)C)C(=O)O
InChI:
InChI=1S/C10H19NO5/c1-9(2,3)16-8(14)11-6(7(12)13)10(4,5)15/h6,15H,1-5H3,(H,11,14)(H,12,13)
InChIKey:
SZVRVSZFEDIMFM-UHFFFAOYSA-N

Cite this record

CBID:39170 http://www.chembase.cn/molecule-39170.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-3-methylbutanoic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino]-3-hydroxy-3-methylbutanoic acid
Synonyms
Boc-(RS)-2-amino-3-hydroxy-3-methylbutanoic acid
(±)-2-(Boc-amino)-3-hydroxy-3-methylbutanoic acid
N-tert-Butoxycarbonyl-3-hydroxy-DL-valine
N-Boc-3-hydroxy-DL-valine
N-Boc-3-羟基-DL-缬氨酸
CAS Number
105504-72-1
MDL Number
MFCD02682578
PubChem SID
161002477
PubChem CID
13756005

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13756005 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9310431  H Acceptors
H Donor LogD (pH = 5.5) -1.0121605 
LogD (pH = 7.4) -2.633649  Log P 0.5636278 
Molar Refractivity 55.971 cm3 Polarizability 22.32058 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
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
TSCA Listed
false expand Show data source
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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