(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide

C17H21N3O6S — CID 9224977

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide
SMILESCCNC(=O)CNC(=O)[C@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H21N3O6S/c1-3-18-14(21)10-19-15(22)13(8-9-27(2,25)26)20-16(23)11-6-4-5-7-12(11)17(20)24/h4-7,13H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyZVNWPXLPOJXAMB-ZDUSSCGKSA-N
MW395.44 g/mol
LogP-0.66
Rot. Bonds8

About (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide (PubChem CID 9224977) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide
PubChem CID9224977
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide
SMILESCCNC(=O)CNC(=O)[C@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H21N3O6S/c1-3-18-14(21)10-19-15(22)13(8-9-27(2,25)26)20-16(23)11-6-4-5-7-12(11)17(20)24/h4-7,13H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyZVNWPXLPOJXAMB-ZDUSSCGKSA-N
XLogP-0.66
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
CID 7027630
[2-oxo-2-(prop-2-ynylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 8625655
N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24684145
N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24556647
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 26705757
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-ethylacetamide
CID 9017553
(4-acetamidophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288393
(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288394
(4-acetylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 6593050
2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide
CID 24535373

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide (CID 9224977) is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide is CCNC(=O)CNC(=O)[C@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide?
The InChIKey is ZVNWPXLPOJXAMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-3-18-14(21)10-19-15(22)13(8-9-27(2,25)26)20-16(23)11-6-4-5-7-12(11)17(20)24/h4-7,13H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide has a molecular weight of 395.44 g/mol, XLogP of -0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 9224977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).