(2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

C17H21N3O4 — CID 11088857

IUPAC(2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)NCC(=O)N(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H21N3O4/c1-10(2)14(15(22)18-9-13(21)19(3)4)20-16(23)11-7-5-6-8-12(11)17(20)24/h5-8,10,14H,9H2,1-4H3,(H,18,22)/t14-/m0/s1
InChIKeyUPYGXZIAZZANPK-AWEZNQCLSA-N
MW331.37 g/mol
LogP0.51
Rot. Bonds5

About (2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

(2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 11088857) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
PubChem CID11088857
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)NCC(=O)N(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H21N3O4/c1-10(2)14(15(22)18-9-13(21)19(3)4)20-16(23)11-7-5-6-8-12(11)17(20)24/h5-8,10,14H,9H2,1-4H3,(H,18,22)/t14-/m0/s1
InChIKeyUPYGXZIAZZANPK-AWEZNQCLSA-N
XLogP0.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide
CID 108766226
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 981255
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 1182064
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 1112265
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 60553736
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 978736
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-methylbutanamide
CID 680589
sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19205516
2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide
CID 55677457

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The IUPAC name of (2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (CID 11088857) is (2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is CC(C)[C@@H](C(=O)NCC(=O)N(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The InChIKey is UPYGXZIAZZANPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10(2)14(15(22)18-9-13(21)19(3)4)20-16(23)11-7-5-6-8-12(11)17(20)24/h5-8,10,14H,9H2,1-4H3,(H,18,22)/t14-/m0/s1.
What are the key properties of (2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
(2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 331.37 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 11088857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).