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270596-33-3 molecular structure
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(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(furan-2-yl)butanoic acid

ChemBase ID: 39295
Molecular Formular: C13H19NO5
Molecular Mass: 269.29366
Monoisotopic Mass: 269.12632271
SMILES and InChIs

SMILES:
C([C@H](CC(=O)O)NC(=O)OC(C)(C)C)c1occc1
Canonical SMILES:
OC(=O)C[C@@H](Cc1ccco1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14-9(8-11(15)16)7-10-5-4-6-18-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/t9-/m1/s1
InChIKey:
WFTLLVUGUYBNDJ-SECBINFHSA-N

Cite this record

CBID:39295 http://www.chembase.cn/molecule-39295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(furan-2-yl)butanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-4-(furan-2-yl)butanoic acid
Synonyms
Boc-(R)-3-amino-4-(2-furyl)-butyric acid
CAS Number
270596-33-3
MDL Number
MFCD01860993
PubChem SID
161002602
PubChem CID
7009857

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 7009857 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5790925  H Acceptors
H Donor LogD (pH = 5.5) 0.5170333 
LogD (pH = 7.4) -1.2578845  Log P 1.4860811 
Molar Refractivity 67.1149 cm3 Polarizability 26.281742 Å3
Polar Surface Area 88.77 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

INTERNET

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