methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate

C19H22N2O5S — CID 26068326

IUPACmethyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cccnc1SC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H22N2O5S/c1-24-15-8-7-12(10-16(15)25-2)14(11-17(22)26-3)21-18(23)13-6-5-9-20-19(13)27-4/h5-10,14H,11H2,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyQEKGDEBUJWEJHU-AWEZNQCLSA-N
MW390.46 g/mol
LogP2.85
Rot. Bonds8

About methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate (PubChem CID 26068326) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate
PubChem CID26068326
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cccnc1SC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H22N2O5S/c1-24-15-8-7-12(10-16(15)25-2)14(11-17(22)26-3)21-18(23)13-6-5-9-20-19(13)27-4/h5-10,14H,11H2,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyQEKGDEBUJWEJHU-AWEZNQCLSA-N
XLogP2.85
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-3-[(2,5-dimethylfuran-3-carbonyl)amino]propanoate
CID 42920265
methyl 3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoate
CID 17439253
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 6926618
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
methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119274269
methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 17425922
methyl (3S)-3-(4-chlorophenyl)-3-[(2-methoxybenzoyl)amino]propanoate
CID 40813309
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate
CID 55440558
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(3-methylbutoxy)benzoyl]amino]propanoate
CID 46657435
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
methyl 3-(3,4-dimethoxyphenyl)-3-[[3-(methylsulfamoyl)benzoyl]amino]propanoate
CID 46637244

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate?
The IUPAC name of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate (CID 26068326) is methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate is COC(=O)C[C@H](NC(=O)c1cccnc1SC)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate?
The InChIKey is QEKGDEBUJWEJHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-24-15-8-7-12(10-16(15)25-2)14(11-17(22)26-3)21-18(23)13-6-5-9-20-19(13)27-4/h5-10,14H,11H2,1-4H3,(H,21,23)/t14-/m0/s1.
What are the key properties of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate?
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate has a molecular weight of 390.46 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylsulfanylpyridine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 26068326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).