(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide

C18H24N2O3S — CID 26734028

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
SMILESCCC[C@@H](C)NC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H24N2O3S/c1-4-7-12(2)19-16(21)15(10-11-24-3)20-17(22)13-8-5-6-9-14(13)18(20)23/h5-6,8-9,12,15H,4,7,10-11H2,1-3H3,(H,19,21)/t12-,15+/m1/s1
InChIKeyNERMEUGHVNQNMX-DOMZBBRYSA-N
MW348.47 g/mol
LogP2.71
Rot. Bonds8

About (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide (PubChem CID 26734028) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
PubChem CID26734028
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
SMILESCCC[C@@H](C)NC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H24N2O3S/c1-4-7-12(2)19-16(21)15(10-11-24-3)20-17(22)13-8-5-6-9-14(13)18(20)23/h5-6,8-9,12,15H,4,7,10-11H2,1-3H3,(H,19,21)/t12-,15+/m1/s1
InChIKeyNERMEUGHVNQNMX-DOMZBBRYSA-N
XLogP2.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.71
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

(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
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945542
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7855604
(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2380507
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
(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
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
2-(1,3-dioxoisoindol-2-yl)-N-(5-hydroxypentyl)-4-methylsulfanylbutanamide
CID 110839282
3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 167873604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide (CID 26734028) is (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide is CCC[C@@H](C)NC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide?
The InChIKey is NERMEUGHVNQNMX-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-4-7-12(2)19-16(21)15(10-11-24-3)20-17(22)13-8-5-6-9-14(13)18(20)23/h5-6,8-9,12,15H,4,7,10-11H2,1-3H3,(H,19,21)/t12-,15+/m1/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide has a molecular weight of 348.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide is sourced from PubChem (CID 26734028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).