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270596-51-5 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(3-fluorophenyl)butanoic acid

ChemBase ID: 39341
Molecular Formular: C15H20FNO4
Molecular Mass: 297.3220032
Monoisotopic Mass: 297.13763635
SMILES and InChIs

SMILES:
c1(cccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)F
Canonical SMILES:
OC(=O)C[C@H](Cc1cccc(c1)F)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey:
ZKVPDNJRPDEQCZ-LBPRGKRZSA-N

Cite this record

CBID:39341 http://www.chembase.cn/molecule-39341.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-fluorophenyl)butanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-4-(3-fluorophenyl)butanoic acid
Synonyms
Boc-(S)-3-amino-4-(3-fluorophenyl)-butyric acid
CAS Number
270596-51-5
MDL Number
MFCD01861011
PubChem SID
161002648
PubChem CID
2761579

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2761579 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3709526  H Acceptors
H Donor LogD (pH = 5.5) 1.6387911 
LogD (pH = 7.4) -0.11298559  Log P 2.7972379 
Molar Refractivity 74.83 cm3 Polarizability 29.06397 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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