[(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate

C15H19N3O3S — CID 7133772

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
SMILESCCCn1c(SCC(=O)O[C@H](C)C(N)=O)nc2ccccc21
InChIInChI=1S/C15H19N3O3S/c1-3-8-18-12-7-5-4-6-11(12)17-15(18)22-9-13(19)21-10(2)14(16)20/h4-7,10H,3,8-9H2,1-2H3,(H2,16,20)/t10-/m1/s1
InChIKeyBYRJHFWTAMRGGA-SNVBAGLBSA-N
MW321.40 g/mol
LogP1.96
Rot. Bonds7

About [(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate

[(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate (PubChem CID 7133772) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
PubChem CID7133772
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
SMILESCCCn1c(SCC(=O)O[C@H](C)C(N)=O)nc2ccccc21
InChIInChI=1S/C15H19N3O3S/c1-3-8-18-12-7-5-4-6-11(12)17-15(18)22-9-13(19)21-10(2)14(16)20/h4-7,10H,3,8-9H2,1-2H3,(H2,16,20)/t10-/m1/s1
InChIKeyBYRJHFWTAMRGGA-SNVBAGLBSA-N
XLogP1.96
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133770
(2S)-2-(1-propylbenzimidazol-2-yl)sulfanylpropanamide
CID 40730768
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
[2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133796
(4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133782
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133747
propan-2-yl 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 1470410
(2S)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7043417
ethyl 2-(1-propylbenzimidazol-2-yl)propanoate
CID 79475436
tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
CID 84602163
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate (CID 7133772) is [(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate is CCCn1c(SCC(=O)O[C@H](C)C(N)=O)nc2ccccc21.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
The InChIKey is BYRJHFWTAMRGGA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-3-8-18-12-7-5-4-6-11(12)17-15(18)22-9-13(19)21-10(2)14(16)20/h4-7,10H,3,8-9H2,1-2H3,(H2,16,20)/t10-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
[(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate has a molecular weight of 321.40 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate is sourced from PubChem (CID 7133772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).