(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide

C22H23FN2O4S — CID 39968307

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCOc1ccc([C@H](C)NC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C22H23FN2O4S/c1-13(14-8-9-19(29-2)17(23)12-14)24-20(26)18(10-11-30-3)25-21(27)15-6-4-5-7-16(15)22(25)28/h4-9,12-13,18H,10-11H2,1-3H3,(H,24,26)/t13-,18+/m0/s1
InChIKeyWLKCLNOVYDEETH-SCLBCKFNSA-N
MW430.50 g/mol
LogP3.43
Rot. Bonds8

About (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide

(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 39968307) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
PubChem CID39968307
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCOc1ccc([C@H](C)NC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C22H23FN2O4S/c1-13(14-8-9-19(29-2)17(23)12-14)24-20(26)18(10-11-30-3)25-21(27)15-6-4-5-7-16(15)22(25)28/h4-9,12-13,18H,10-11H2,1-3H3,(H,24,26)/t13-,18+/m0/s1
InChIKeyWLKCLNOVYDEETH-SCLBCKFNSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945542
2-chloro-N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46655643
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2599495
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
CID 26734028
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 9051417
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7993148
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
3-amino-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119692503
(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2380507

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide (CID 39968307) is (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide is COc1ccc([C@H](C)NC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1F.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is WLKCLNOVYDEETH-SCLBCKFNSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-13(14-8-9-19(29-2)17(23)12-14)24-20(26)18(10-11-30-3)25-21(27)15-6-4-5-7-16(15)22(25)28/h4-9,12-13,18H,10-11H2,1-3H3,(H,24,26)/t13-,18+/m0/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide?
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 430.50 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 39968307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).