4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate

C20H17N2O5S- — CID 9454248

IUPAC4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
SMILESCSCC[C@H](C(=O)Nc1ccc(C(=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O5S/c1-28-11-10-16(17(23)21-13-8-6-12(7-9-13)20(26)27)22-18(24)14-4-2-3-5-15(14)19(22)25/h2-9,16H,10-11H2,1H3,(H,21,23)(H,26,27)/p-1/t16-/m1/s1
InChIKeyPAGYUYPIRAOYSF-MRXNPFEDSA-M
MW397.43 g/mol
LogP1.41
Rot. Bonds7

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

4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate (PubChem CID 9454248) has the molecular formula C20H17N2O5S- and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate.

Molecular Properties

Compound Name4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
PubChem CID9454248
Molecular FormulaC20H17N2O5S-
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
SMILESCSCC[C@H](C(=O)Nc1ccc(C(=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O5S/c1-28-11-10-16(17(23)21-13-8-6-12(7-9-13)20(26)27)22-18(24)14-4-2-3-5-15(14)19(22)25/h2-9,16H,10-11H2,1H3,(H,21,23)(H,26,27)/p-1/t16-/m1/s1
InChIKeyPAGYUYPIRAOYSF-MRXNPFEDSA-M
XLogP1.41
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
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
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 18208621
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-4-methylsulfanylbutanamide
CID 108741108
(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
3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide
CID 9451739
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7920772
4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 4523065

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate?
The IUPAC name of 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate (CID 9454248) is 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate.
What is the SMILES notation for 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate?
The canonical SMILES for 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate is CSCC[C@H](C(=O)Nc1ccc(C(=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate?
The InChIKey is PAGYUYPIRAOYSF-MRXNPFEDSA-M. The full InChI is InChI=1S/C20H18N2O5S/c1-28-11-10-16(17(23)21-13-8-6-12(7-9-13)20(26)27)22-18(24)14-4-2-3-5-15(14)19(22)25/h2-9,16H,10-11H2,1H3,(H,21,23)(H,26,27)/p-1/t16-/m1/s1.
What are the key properties of 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate?
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate has a molecular weight of 397.43 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate is sourced from PubChem (CID 9454248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).