[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

C20H27ClN2O4S — CID 7429411

IUPAC[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESC[C@H](OC(=O)CSCC(=O)Nc1ccc(Cl)cc1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C20H27ClN2O4S/c1-14(20(26)23(2)17-6-4-3-5-7-17)27-19(25)13-28-12-18(24)22-16-10-8-15(21)9-11-16/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyNTKANZXDRXPXNJ-AWEZNQCLSA-N
MW426.97 g/mol
LogP3.73
Rot. Bonds8

About [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7429411) has the molecular formula C20H27ClN2O4S and a molecular weight of 426.97 g/mol. Its IUPAC name is [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7429411
Molecular FormulaC20H27ClN2O4S
Molecular Weight426.97 g/mol
Exact Mass426.14
IUPAC Name[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESC[C@H](OC(=O)CSCC(=O)Nc1ccc(Cl)cc1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C20H27ClN2O4S/c1-14(20(26)23(2)17-6-4-3-5-7-17)27-19(25)13-28-12-18(24)22-16-10-8-15(21)9-11-16/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyNTKANZXDRXPXNJ-AWEZNQCLSA-N
XLogP3.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (CID 7429411) is [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is C[C@H](OC(=O)CSCC(=O)Nc1ccc(Cl)cc1)C(=O)N(C)C1CCCCC1.
What is the InChIKey of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is NTKANZXDRXPXNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27ClN2O4S/c1-14(20(26)23(2)17-6-4-3-5-7-17)27-19(25)13-28-12-18(24)22-16-10-8-15(21)9-11-16/h8-11,14,17H,3-7,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 426.97 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7429411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).