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

C21H22N2O3S — CID 7945542

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide
SMILESCSCC[C@H](C(=O)N[C@@H](C)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22N2O3S/c1-14(15-8-4-3-5-9-15)22-19(24)18(12-13-27-2)23-20(25)16-10-6-7-11-17(16)21(23)26/h3-11,14,18H,12-13H2,1-2H3,(H,22,24)/t14-,18+/m0/s1
InChIKeyJICFXWKJUZMBIH-KBXCAEBGSA-N
MW382.49 g/mol
LogP3.28
Rot. Bonds7

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

(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide (PubChem CID 7945542) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide
PubChem CID7945542
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide
SMILESCSCC[C@H](C(=O)N[C@@H](C)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22N2O3S/c1-14(15-8-4-3-5-9-15)22-19(24)18(12-13-27-2)23-20(25)16-10-6-7-11-17(16)21(23)26/h3-11,14,18H,12-13H2,1-2H3,(H,22,24)/t14-,18+/m0/s1
InChIKeyJICFXWKJUZMBIH-KBXCAEBGSA-N
XLogP3.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.28
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
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
CID 26734028
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 39968307
2-(1,3-dioxoisoindol-2-yl)-3-phenyl-N-(1-phenylethyl)propanamide
CID 3148598
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2380507
2,2-bis(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 14542722
2-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide
CID 2877850
3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 167873604
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide (CID 7945542) is (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide is CSCC[C@H](C(=O)N[C@@H](C)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide?
The InChIKey is JICFXWKJUZMBIH-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14(15-8-4-3-5-9-15)22-19(24)18(12-13-27-2)23-20(25)16-10-6-7-11-17(16)21(23)26/h3-11,14,18H,12-13H2,1-2H3,(H,22,24)/t14-,18+/m0/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide?
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide has a molecular weight of 382.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide is sourced from PubChem (CID 7945542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).