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7767-00-2 molecular structure
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(2S)-2-{[(benzyloxy)carbonyl]amino}-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid

ChemBase ID: 287555
Molecular Formular: C21H20N2O6
Molecular Mass: 396.3933
Monoisotopic Mass: 396.13213637
SMILES and InChIs

SMILES:
O=C(O)[C@@H](NC(=O)OCc1ccccc1)CCCN1C(=O)c2c(cccc2)C1=O
Canonical SMILES:
O=C(N[C@H](C(=O)O)CCCN1C(=O)c2c(C1=O)cccc2)OCc1ccccc1
InChI:
InChI=1S/C21H20N2O6/c24-18-15-9-4-5-10-16(15)19(25)23(18)12-6-11-17(20(26)27)22-21(28)29-13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H,22,28)(H,26,27)/t17-/m0/s1
InChIKey:
QCLYZAIZBKHBFT-KRWDZBQOSA-N

Cite this record

CBID:287555 http://www.chembase.cn/molecule-287555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(benzyloxy)carbonyl]amino}-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid
IUPAC Traditional name
(2S)-2-{[(benzyloxy)carbonyl]amino}-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
Synonyms
(S)-2-(((Benzyloxy)carbonyl)amino)-5-(1,3-dioxoisoindolin-2-yl)pentanoic acid
CAS Number
7767-00-2
MDL Number
MFCD00191142
PubChem SID
180673086
PubChem CID
15752953

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD157434 Please log in.
Data Source Data ID
PubChem 15752953 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3249092  H Acceptors
H Donor LogD (pH = 5.5) 0.39079714 
LogD (pH = 7.4) -0.87071687  Log P 2.5499883 
Molar Refractivity 103.1812 cm3 Polarizability 39.108707 Å3
Polar Surface Area 113.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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