[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate

C20H21N3O4S — CID 8977146

IUPAC[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)O[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1
InChIInChI=1S/C20H21N3O4S/c1-11-4-7-17(12(2)8-11)28-10-18(24)27-13(3)19(25)21-14-5-6-15-16(9-14)23-20(26)22-15/h4-9,13H,10H2,1-3H3,(H,21,25)(H2,22,23,26)/t13-/m0/s1
InChIKeyIUPXKQRHQMOMFN-ZDUSSCGKSA-N
MW399.47 g/mol
LogP3.14
Rot. Bonds6

About [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate

[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate (PubChem CID 8977146) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
PubChem CID8977146
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)O[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1
InChIInChI=1S/C20H21N3O4S/c1-11-4-7-17(12(2)8-11)28-10-18(24)27-13(3)19(25)21-14-5-6-15-16(9-14)23-20(26)22-15/h4-9,13H,10H2,1-3H3,(H,21,25)(H2,22,23,26)/t13-/m0/s1
InChIKeyIUPXKQRHQMOMFN-ZDUSSCGKSA-N
XLogP3.14
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate (CID 8977146) is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)O[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The InChIKey is IUPXKQRHQMOMFN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-11-4-7-17(12(2)8-11)28-10-18(24)27-13(3)19(25)21-14-5-6-15-16(9-14)23-20(26)22-15/h4-9,13H,10H2,1-3H3,(H,21,25)(H2,22,23,26)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate has a molecular weight of 399.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 8977146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).