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270063-54-2 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(3,4-difluorophenyl)butanoic acid

ChemBase ID: 39337
Molecular Formular: C15H19F2NO4
Molecular Mass: 315.3124664
Monoisotopic Mass: 315.12821453
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)F)F
Canonical SMILES:
OC(=O)C[C@H](Cc1ccc(c(c1)F)F)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-10(8-13(19)20)6-9-4-5-11(16)12(17)7-9/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKey:
XZGBRONJONQTTA-JTQLQIEISA-N

Cite this record

CBID:39337 http://www.chembase.cn/molecule-39337.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-(3,4-difluorophenyl)butanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoic acid
Synonyms
Boc-(S)-3-amino-4-(3,4-difluorophenyl)butyric acid
CAS Number
270063-54-2
MDL Number
MFCD01861050
PubChem SID
161002644
PubChem CID
2761643

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 2761643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.166069  H Acceptors
H Donor LogD (pH = 5.5) 1.5890907 
LogD (pH = 7.4) -0.11631475  Log P 2.9399397 
Molar Refractivity 75.0464 cm3 Polarizability 28.842829 Å3
Polar Surface Area 75.63 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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