methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate

C15H22N2O7 — CID 88773797

IUPACmethyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CCC(=O)ON1C(=O)CCC1=O)C(=O)OC
InChIInChI=1S/C15H22N2O7/c1-4-9(2)14(15(22)23-3)16-10(18)5-8-13(21)24-17-11(19)6-7-12(17)20/h9,14H,4-8H2,1-3H3,(H,16,18)/t9-,14-/m0/s1
InChIKeyILLZFDKOKHMFNW-XPTSAGLGSA-N
MW342.35 g/mol
LogP0.08
Rot. Bonds8

About methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate (PubChem CID 88773797) has the molecular formula C15H22N2O7 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate
PubChem CID88773797
Molecular FormulaC15H22N2O7
Molecular Weight342.35 g/mol
Exact Mass342.14
IUPAC Namemethyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CCC(=O)ON1C(=O)CCC1=O)C(=O)OC
InChIInChI=1S/C15H22N2O7/c1-4-9(2)14(15(22)23-3)16-10(18)5-8-13(21)24-17-11(19)6-7-12(17)20/h9,14H,4-8H2,1-3H3,(H,16,18)/t9-,14-/m0/s1
InChIKeyILLZFDKOKHMFNW-XPTSAGLGSA-N
XLogP0.08
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 170024756
3-aminobutan-2-one;N,N-diethylethanamine;4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl butanedioate;methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate
CID 167615062
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 129055813
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate
CID 159591316
methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate
CID 100927698
bis(2,5-dioxopyrrolidin-1-yl) 2-acetamidobutanedioate
CID 147117897
methyl 2-[[2-[(3-methoxy-3-oxopropyl)-methylamino]acetyl]amino]-3-methylpentanoate
CID 62012650
(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1,2-diamino-1-oxohexan-3-yl]amino]-5-oxopentanoate
CID 88919145

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate (CID 88773797) is methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)CCC(=O)ON1C(=O)CCC1=O)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate?
The InChIKey is ILLZFDKOKHMFNW-XPTSAGLGSA-N. The full InChI is InChI=1S/C15H22N2O7/c1-4-9(2)14(15(22)23-3)16-10(18)5-8-13(21)24-17-11(19)6-7-12(17)20/h9,14H,4-8H2,1-3H3,(H,16,18)/t9-,14-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate has a molecular weight of 342.35 g/mol, XLogP of 0.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 88773797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).