methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate

C15H19NO4S — CID 150261871

IUPACmethyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC)NC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C15H19NO4S/c1-19-12-7-4-11(5-8-12)6-9-14(17)16-13(10-21-3)15(18)20-2/h4-9,13H,10H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyGBSLPNUELPMSGH-ZDUSSCGKSA-N
MW309.39 g/mol
LogP1.73
Rot. Bonds7

About methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate

methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate (PubChem CID 150261871) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate
PubChem CID150261871
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC)NC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/C15H19NO4S/c1-19-12-7-4-11(5-8-12)6-9-14(17)16-13(10-21-3)15(18)20-2/h4-9,13H,10H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyGBSLPNUELPMSGH-ZDUSSCGKSA-N
XLogP1.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 24691672
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407087
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 43422745
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215
methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
CID 175887307

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate (CID 150261871) is methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate is COC(=O)[C@H](CSC)NC(=O)C=Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate?
The InChIKey is GBSLPNUELPMSGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-19-12-7-4-11(5-8-12)6-9-14(17)16-13(10-21-3)15(18)20-2/h4-9,13H,10H2,1-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate?
methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate has a molecular weight of 309.39 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 150261871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).