[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

C20H27NO4S — CID 8549828

IUPAC[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H27NO4S/c1-15(20(23)21-13-12-16-6-4-3-5-7-16)25-19(22)14-26-18-10-8-17(24-2)9-11-18/h6,8-11,15H,3-5,7,12-14H2,1-2H3,(H,21,23)/t15-/m1/s1
InChIKeyZTBADEWWHJWIKG-OAHLLOKOSA-N
MW377.51 g/mol
LogP3.73
Rot. Bonds9

About [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8549828) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8549828
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H27NO4S/c1-15(20(23)21-13-12-16-6-4-3-5-7-16)25-19(22)14-26-18-10-8-17(24-2)9-11-18/h6,8-11,15H,3-5,7,12-14H2,1-2H3,(H,21,23)/t15-/m1/s1
InChIKeyZTBADEWWHJWIKG-OAHLLOKOSA-N
XLogP3.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596756
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861225
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9309142
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 17474059
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999033
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766371
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8923017
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]oxamide
CID 44998295
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653794
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665170
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671540

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8549828) is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is ZTBADEWWHJWIKG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-15(20(23)21-13-12-16-6-4-3-5-7-16)25-19(22)14-26-18-10-8-17(24-2)9-11-18/h6,8-11,15H,3-5,7,12-14H2,1-2H3,(H,21,23)/t15-/m1/s1.
What are the key properties of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 377.51 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8549828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).