[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

C19H21N3O6S — CID 9328243

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](C(=O)OCC(=O)NC(=O)NC1CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H21N3O6S/c1-29-9-8-14(22-16(24)12-4-2-3-5-13(12)17(22)25)18(26)28-10-15(23)21-19(27)20-11-6-7-11/h2-5,11,14H,6-10H2,1H3,(H2,20,21,23,27)/t14-/m1/s1
InChIKeyDHTSZDVWIUZHHZ-CQSZACIVSA-N
MW419.46 g/mol
LogP0.94
Rot. Bonds8

About [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 9328243) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID9328243
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](C(=O)OCC(=O)NC(=O)NC1CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H21N3O6S/c1-29-9-8-14(22-16(24)12-4-2-3-5-13(12)17(22)25)18(26)28-10-15(23)21-19(27)20-11-6-7-11/h2-5,11,14H,6-10H2,1H3,(H2,20,21,23,27)/t14-/m1/s1
InChIKeyDHTSZDVWIUZHHZ-CQSZACIVSA-N
XLogP0.94
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 98678878
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7855604
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41071000
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4517473
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7599252
[(3S)-2-oxooxolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2404854
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328276
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41250486
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408614
[2-(cycloheptylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55925995

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (CID 9328243) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is CSCC[C@H](C(=O)OCC(=O)NC(=O)NC1CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is DHTSZDVWIUZHHZ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-29-9-8-14(22-16(24)12-4-2-3-5-13(12)17(22)25)18(26)28-10-15(23)21-19(27)20-11-6-7-11/h2-5,11,14H,6-10H2,1H3,(H2,20,21,23,27)/t14-/m1/s1.
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 419.46 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 9328243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).