(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide

C20H20N2O3S — CID 2380507

IUPAC(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](C(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O3S/c1-26-12-11-17(18(23)21-13-14-7-3-2-4-8-14)22-19(24)15-9-5-6-10-16(15)20(22)25/h2-10,17H,11-13H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyZRVVKMDHMYNHPP-KRWDZBQOSA-N
MW368.46 g/mol
LogP2.72
Rot. Bonds7

About (2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide

(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide (PubChem CID 2380507) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
PubChem CID2380507
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](C(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O3S/c1-26-12-11-17(18(23)21-13-14-7-3-2-4-8-14)22-19(24)15-9-5-6-10-16(15)20(22)25/h2-10,17H,11-13H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyZRVVKMDHMYNHPP-KRWDZBQOSA-N
XLogP2.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.72
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

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 167873604
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
2-(1,3-dioxoisoindol-2-yl)-N-(5-hydroxypentyl)-4-methylsulfanylbutanamide
CID 110839282
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945542
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
CID 26734028
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]butanamide
CID 24523396
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide (CID 2380507) is (2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide is CSCC[C@@H](C(=O)NCc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is ZRVVKMDHMYNHPP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-26-12-11-17(18(23)21-13-14-7-3-2-4-8-14)22-19(24)15-9-5-6-10-16(15)20(22)25/h2-10,17H,11-13H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide has a molecular weight of 368.46 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 2380507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).