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117014-32-1 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid

ChemBase ID: 51920
Molecular Formular: C23H25NO6
Molecular Mass: 411.4477
Monoisotopic Mass: 411.16818753
SMILES and InChIs

SMILES:
C1(c2c(c3c1cccc3)cccc2)COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C23H25NO6/c1-23(2,3)30-22(28)24-19(21(26)27)12-20(25)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1
InChIKey:
NHLRMCFWGFPSLT-IBGZPJMESA-N

Cite this record

CBID:51920 http://www.chembase.cn/molecule-51920.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
Synonyms
(2S)-2-{[(tert-Butoxy)carbonyl]amino}-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CAS Number
117014-32-1
MDL Number
MFCD00076916
PubChem SID
162056683
PubChem CID
164019

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 164019 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7465029  H Acceptors
H Donor LogD (pH = 5.5) 1.8494818 
LogD (pH = 7.4) 0.31722263  Log P 3.603359 
Molar Refractivity 109.1872 cm3 Polarizability 43.973774 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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