3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide

C21H21N3O4S — CID 9451739

IUPAC3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H21N3O4S/c1-22-18(25)13-6-5-7-14(12-13)23-19(26)17(10-11-29-2)24-20(27)15-8-3-4-9-16(15)21(24)28/h3-9,12,17H,10-11H2,1-2H3,(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyGKOPWQDZFOXDEY-QGZVFWFLSA-N
MW411.48 g/mol
LogP2.40
Rot. Bonds7

About 3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide

3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide (PubChem CID 9451739) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide
PubChem CID9451739
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H21N3O4S/c1-22-18(25)13-6-5-7-14(12-13)23-19(26)17(10-11-29-2)24-20(27)15-8-3-4-9-16(15)21(24)28/h3-9,12,17H,10-11H2,1-2H3,(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyGKOPWQDZFOXDEY-QGZVFWFLSA-N
XLogP2.40
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7920772
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide
CID 42930289
(2S)-N-[4-[(2S)-butan-2-yl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7993629
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7993148
propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 18208621
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide
CID 108741108

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide (CID 9451739) is 3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide?
The InChIKey is GKOPWQDZFOXDEY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-22-18(25)13-6-5-7-14(12-13)23-19(26)17(10-11-29-2)24-20(27)15-8-3-4-9-16(15)21(24)28/h3-9,12,17H,10-11H2,1-2H3,(H,22,25)(H,23,26)/t17-/m1/s1.
What are the key properties of 3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide?
3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide has a molecular weight of 411.48 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 9451739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).