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3262-72-4 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoic acid

ChemBase ID: 294380
Molecular Formular: C8H15NO5
Molecular Mass: 205.2084
Monoisotopic Mass: 205.09502259
SMILES and InChIs

SMILES:
C(C(NC(=O)OC(C)(C)C)C(=O)O)O
Canonical SMILES:
OCC(C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C8H15NO5/c1-8(2,3)14-7(13)9-5(4-10)6(11)12/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12)
InChIKey:
FHOAKXBXYSJBGX-UHFFFAOYSA-N

Cite this record

CBID:294380 http://www.chembase.cn/molecule-294380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino]-3-hydroxypropanoic acid
Synonyms
(S)-2-((tert-Butoxycarbonyl)amino)-3-hydroxypropanoic acid
CAS Number
3262-72-4
MDL Number
MFCD00037243
PubChem SID
180679911
PubChem CID
294907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD8533 Please log in.
Data Source Data ID
PubChem 294907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7772732  H Acceptors
H Donor LogD (pH = 5.5) -1.8576726 
LogD (pH = 7.4) -3.4061964  Log P -0.1335239 
Molar Refractivity 46.914 cm3 Polarizability 18.691622 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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