methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate

C20H23NO7S — CID 142723173

IUPACmethyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCC(NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C20H23NO7S/c1-5-10-29-12-16(20(25)26-4)21-19(24)9-7-15-6-8-17(27-13(2)22)18(11-15)28-14(3)23/h5-9,11,16H,1,10,12H2,2-4H3,(H,21,24)/b9-7+
InChIKeyPBKZPNJYTITYKJ-VQHVLOKHSA-N
MW421.47 g/mol
LogP2.13
Rot. Bonds10

About methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate

methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate (PubChem CID 142723173) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate
PubChem CID142723173
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Namemethyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCC(NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C20H23NO7S/c1-5-10-29-12-16(20(25)26-4)21-19(24)9-7-15-6-8-17(27-13(2)22)18(11-15)28-14(3)23/h5-9,11,16H,1,10,12H2,2-4H3,(H,21,24)/b9-7+
InChIKeyPBKZPNJYTITYKJ-VQHVLOKHSA-N
XLogP2.13
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate with MolForge

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Related Compounds

methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 5470540
methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate
CID 150261871
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407087
[2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate
CID 122482995
propan-2-yl 2-[(4-acetyloxy-3,5-dimethoxybenzoyl)amino]-3-prop-2-enylsulfanylpropanoate
CID 142723175
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate
CID 56925975
methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
CID 175887307
methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate
CID 78071346
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate?
The IUPAC name of methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate (CID 142723173) is methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate?
The canonical SMILES for methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate is C=CCSCC(NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate?
The InChIKey is PBKZPNJYTITYKJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-5-10-29-12-16(20(25)26-4)21-19(24)9-7-15-6-8-17(27-13(2)22)18(11-15)28-14(3)23/h5-9,11,16H,1,10,12H2,2-4H3,(H,21,24)/b9-7+.
What are the key properties of methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate?
methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate has a molecular weight of 421.47 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate is sourced from PubChem (CID 142723173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).