methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate

C20H23NO5S — CID 99952176

IUPACmethyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C20H23NO5S/c1-12-15(20(23)26-5)7-6-8-16(12)21-19(22)13(2)27-14-9-10-17(24-3)18(11-14)25-4/h6-11,13H,1-5H3,(H,21,22)/t13-/m0/s1
InChIKeyMMCBQXWZXKDDLS-ZDUSSCGKSA-N
MW389.47 g/mol
LogP3.92
Rot. Bonds7

About methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate

methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate (PubChem CID 99952176) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate
PubChem CID99952176
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namemethyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C20H23NO5S/c1-12-15(20(23)26-5)7-6-8-16(12)21-19(22)13(2)27-14-9-10-17(24-3)18(11-14)25-4/h6-11,13H,1-5H3,(H,21,22)/t13-/m0/s1
InChIKeyMMCBQXWZXKDDLS-ZDUSSCGKSA-N
XLogP3.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzamide
CID 99956454
2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzamide
CID 99956456
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 28632787
dimethyl 2-[[(2R)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
CID 94012426
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-naphthalen-1-ylpropanamide
CID 94019708
2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-phenylsulfanylphenyl)propanamide
CID 43876035
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 126115619
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 93486919
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2635570
(2R)-N-(3-acetylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 30400035

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate (CID 99952176) is methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate?
The InChIKey is MMCBQXWZXKDDLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-12-15(20(23)26-5)7-6-8-16(12)21-19(22)13(2)27-14-9-10-17(24-3)18(11-14)25-4/h6-11,13H,1-5H3,(H,21,22)/t13-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate?
methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate has a molecular weight of 389.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate is sourced from PubChem (CID 99952176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).