[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate

C19H19N3O4S — CID 8979866

IUPAC[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate
SMILESC[C@H](OC(=O)[C@@H](C)Sc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H19N3O4S/c1-11(26-18(24)12(2)27-14-6-4-3-5-7-14)17(23)20-13-8-9-15-16(10-13)22-19(25)21-15/h3-12H,1-2H3,(H,20,23)(H2,21,22,25)/t11-,12+/m0/s1
InChIKeyLSLUUPUYKHJHDR-NWDGAFQWSA-N
MW385.45 g/mol
LogP2.91
Rot. Bonds6

About [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate

[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate (PubChem CID 8979866) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate
PubChem CID8979866
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate
SMILESC[C@H](OC(=O)[C@@H](C)Sc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H19N3O4S/c1-11(26-18(24)12(2)27-14-6-4-3-5-7-14)17(23)20-13-8-9-15-16(10-13)22-19(25)21-15/h3-12H,1-2H3,(H,20,23)(H2,21,22,25)/t11-,12+/m0/s1
InChIKeyLSLUUPUYKHJHDR-NWDGAFQWSA-N
XLogP2.91
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 8979766
2-(4-acetamidophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46630247
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8948756
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 7806555
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 1H-indazole-3-carboxylate
CID 45356093
2-methyl-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-phenylpropanamide
CID 20603495
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549941
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate
CID 9063294
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 40821848
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383040
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] thiophene-3-carboxylate
CID 9383473
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957420

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate?
The IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate (CID 8979866) is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate is C[C@H](OC(=O)[C@@H](C)Sc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate?
The InChIKey is LSLUUPUYKHJHDR-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-11(26-18(24)12(2)27-14-6-4-3-5-7-14)17(23)20-13-8-9-15-16(10-13)22-19(25)21-15/h3-12H,1-2H3,(H,20,23)(H2,21,22,25)/t11-,12+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate?
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2R)-2-phenylsulfanylpropanoate has a molecular weight of 385.45 g/mol, XLogP of 2.91, 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] (2R)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 8979866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).