methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate

C19H21NO5S — CID 26954934

IUPACmethyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)/C=C/c1ccsc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H21NO5S/c1-23-16-6-5-14(10-17(16)24-2)15(11-19(22)25-3)20-18(21)7-4-13-8-9-26-12-13/h4-10,12,15H,11H2,1-3H3,(H,20,21)/b7-4+/t15-/m1/s1
InChIKeyOUFBNGHIFQECEP-NFBGWVBBSA-N
MW375.45 g/mol
LogP3.20
Rot. Bonds8

About methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate

methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate (PubChem CID 26954934) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate
PubChem CID26954934
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namemethyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)/C=C/c1ccsc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H21NO5S/c1-23-16-6-5-14(10-17(16)24-2)15(11-19(22)25-3)20-18(21)7-4-13-8-9-26-12-13/h4-10,12,15H,11H2,1-3H3,(H,20,21)/b7-4+/t15-/m1/s1
InChIKeyOUFBNGHIFQECEP-NFBGWVBBSA-N
XLogP3.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 177249023
(E)-N-[1-(3,4-dimethoxyphenyl)propyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 132653574
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 92674332
(E)-3-(3,4-dimethoxyphenyl)-N-[thiophen-2-yl(thiophen-3-yl)methyl]prop-2-enamide
CID 119104226
tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate
CID 97247198
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
(E)-N-[1-(4-methoxy-3-methylphenyl)propyl]-3-phenylprop-2-enamide
CID 133158369
methyl 3-(3,4-dimethoxyphenyl)-3-[(2,5-dimethylfuran-3-carbonyl)amino]propanoate
CID 42920265
methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate
CID 66772462
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate (CID 26954934) is methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate is COC(=O)C[C@@H](NC(=O)/C=C/c1ccsc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate?
The InChIKey is OUFBNGHIFQECEP-NFBGWVBBSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-23-16-6-5-14(10-17(16)24-2)15(11-19(22)25-3)20-18(21)7-4-13-8-9-26-12-13/h4-10,12,15H,11H2,1-3H3,(H,20,21)/b7-4+/t15-/m1/s1.
What are the key properties of methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate?
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate has a molecular weight of 375.45 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 26954934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).