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208404-16-4 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-3-yl)butanoic acid

ChemBase ID: 39343
Molecular Formular: C14H20N2O4
Molecular Mass: 280.3196
Monoisotopic Mass: 280.14230713
SMILES and InChIs

SMILES:
n1cccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)C[C@H](Cc1cccnc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(8-12(17)18)7-10-5-4-6-15-9-10/h4-6,9,11H,7-8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey:
JSWWEGRTQTXLFX-NSHDSACASA-N

Cite this record

CBID:39343 http://www.chembase.cn/molecule-39343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-3-yl)butanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-4-(pyridin-3-yl)butanoic acid
Synonyms
Boc-(S)-3-amino-4-(3-pyridyl)-butyric acid
CAS Number
208404-16-4
MDL Number
MFCD01861056
PubChem SID
161002650
PubChem CID
2761647

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2761647 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.109945  H Acceptors
H Donor LogD (pH = 5.5) 0.13337104 
LogD (pH = 7.4) -1.5212296  Log P 0.44688246 
Molar Refractivity 72.4567 cm3 Polarizability 28.464973 Å3
Polar Surface Area 88.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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