4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid

C20H17ClN2O5S — CID 41094793

IUPAC4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid
SMILESCSCC[C@H](C(=O)Nc1cc(C(=O)O)ccc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17ClN2O5S/c1-29-9-8-16(23-18(25)12-4-2-3-5-13(12)19(23)26)17(24)22-15-10-11(20(27)28)6-7-14(15)21/h2-7,10,16H,8-9H2,1H3,(H,22,24)(H,27,28)/t16-/m1/s1
InChIKeyNFGUUDVYJLFAAG-MRXNPFEDSA-N
MW432.89 g/mol
LogP3.39
Rot. Bonds7

About 4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid

4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid (PubChem CID 41094793) has the molecular formula C20H17ClN2O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is 4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid
PubChem CID41094793
Molecular FormulaC20H17ClN2O5S
Molecular Weight432.89 g/mol
Exact Mass432.05
IUPAC Name4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid
SMILESCSCC[C@H](C(=O)Nc1cc(C(=O)O)ccc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17ClN2O5S/c1-29-9-8-16(23-18(25)12-4-2-3-5-13(12)19(23)26)17(24)22-15-10-11(20(27)28)6-7-14(15)21/h2-7,10,16H,8-9H2,1H3,(H,22,24)(H,27,28)/t16-/m1/s1
InChIKeyNFGUUDVYJLFAAG-MRXNPFEDSA-N
XLogP3.39
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid with MolForge

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Related Compounds

(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 8502417
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
(2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2711432
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2599495
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide
CID 2397067
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
(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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid (CID 41094793) is 4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid is CSCC[C@H](C(=O)Nc1cc(C(=O)O)ccc1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid?
The InChIKey is NFGUUDVYJLFAAG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17ClN2O5S/c1-29-9-8-16(23-18(25)12-4-2-3-5-13(12)19(23)26)17(24)22-15-10-11(20(27)28)6-7-14(15)21/h2-7,10,16H,8-9H2,1H3,(H,22,24)(H,27,28)/t16-/m1/s1.
What are the key properties of 4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid?
4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid has a molecular weight of 432.89 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid is sourced from PubChem (CID 41094793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).