[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate

C18H25NO5S — CID 9385372

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)CSCc1cc(OC)c(OC)cc1C
InChIInChI=1S/C18H25NO5S/c1-6-7-19-18(21)13(3)24-17(20)11-25-10-14-9-16(23-5)15(22-4)8-12(14)2/h6,8-9,13H,1,7,10-11H2,2-5H3,(H,19,21)/t13-/m0/s1
InChIKeyYCGHGPKMZFIYMK-ZDUSSCGKSA-N
MW367.47 g/mol
LogP2.48
Rot. Bonds10

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate (PubChem CID 9385372) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
PubChem CID9385372
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)CSCc1cc(OC)c(OC)cc1C
InChIInChI=1S/C18H25NO5S/c1-6-7-19-18(21)13(3)24-17(20)11-25-10-14-9-16(23-5)15(22-4)8-12(14)2/h6,8-9,13H,1,7,10-11H2,2-5H3,(H,19,21)/t13-/m0/s1
InChIKeyYCGHGPKMZFIYMK-ZDUSSCGKSA-N
XLogP2.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
CID 8520673
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
CID 9385373
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616994
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8953984
[(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
CID 9385367
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
2-(3,4-dimethoxyphenyl)sulfanyl-N-prop-2-enylpropanamide
CID 43885751
2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide
CID 9207575
N-cyclopentyl-2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetamide
CID 9408968
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 8985614
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-prop-2-enylpropanamide
CID 104666115
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638473

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate (CID 9385372) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate is C=CCNC(=O)[C@H](C)OC(=O)CSCc1cc(OC)c(OC)cc1C.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
The InChIKey is YCGHGPKMZFIYMK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-6-7-19-18(21)13(3)24-17(20)11-25-10-14-9-16(23-5)15(22-4)8-12(14)2/h6,8-9,13H,1,7,10-11H2,2-5H3,(H,19,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate has a molecular weight of 367.47 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 9385372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).