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3392-08-3 molecular structure
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2,5-dioxopyrrolidin-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

ChemBase ID: 286905
Molecular Formular: C15H24N2O6
Molecular Mass: 328.36086
Monoisotopic Mass: 328.1634365
SMILES and InChIs

SMILES:
[C@H](NC(=O)OC(C)(C)C)(C(C)CC)C(=O)ON1C(=O)CCC1=O
Canonical SMILES:
CCC([C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C15H24N2O6/c1-6-9(2)12(16-14(21)22-15(3,4)5)13(20)23-17-10(18)7-8-11(17)19/h9,12H,6-8H2,1-5H3,(H,16,21)/t9?,12-/m0/s1
InChIKey:
FATJLEZSGFVHQA-ACGXKRRESA-N

Cite this record

CBID:286905 http://www.chembase.cn/molecule-286905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate
Synonyms
Boc-Ile-OSu
CAS Number
3392-08-3
MDL Number
MFCD00022585
PubChem SID
180672436
PubChem CID
13917931

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD105486 Please log in.
Data Source Data ID
PubChem 13917931 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.238593  H Acceptors
H Donor LogD (pH = 5.5) 1.6150353 
LogD (pH = 7.4) 1.6150348  Log P 1.6150353 
Molar Refractivity 79.5207 cm3 Polarizability 31.732225 Å3
Polar Surface Area 102.01 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

INTERNET

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