[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate

C17H22N2O4S — CID 7813293

IUPAC[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)NC2CC2)cc1
InChIInChI=1S/C17H22N2O4S/c1-11-3-5-13(6-4-11)18-15(20)9-24-10-16(21)23-12(2)17(22)19-14-7-8-14/h3-6,12,14H,7-10H2,1-2H3,(H,18,20)(H,19,22)/t12-/m1/s1
InChIKeyVERAONAWUHVHPU-GFCCVEGCSA-N
MW350.44 g/mol
LogP1.88
Rot. Bonds8

About [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7813293) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7813293
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)NC2CC2)cc1
InChIInChI=1S/C17H22N2O4S/c1-11-3-5-13(6-4-11)18-15(20)9-24-10-16(21)23-12(2)17(22)19-14-7-8-14/h3-6,12,14H,7-10H2,1-2H3,(H,18,20)(H,19,22)/t12-/m1/s1
InChIKeyVERAONAWUHVHPU-GFCCVEGCSA-N
XLogP1.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate (CID 7813293) is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)NC2CC2)cc1.
What is the InChIKey of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is VERAONAWUHVHPU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11-3-5-13(6-4-11)18-15(20)9-24-10-16(21)23-12(2)17(22)19-14-7-8-14/h3-6,12,14H,7-10H2,1-2H3,(H,18,20)(H,19,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 350.44 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7813293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).