(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C19H23NO6S — CID 15743218

IUPAC(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(C[C@](C)(NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1OC
InChIInChI=1S/C19H23NO6S/c1-13-5-8-15(9-6-13)27(23,24)20-19(2,18(21)22)12-14-7-10-16(25-3)17(11-14)26-4/h5-11,20H,12H2,1-4H3,(H,21,22)/t19-/m0/s1
InChIKeyJUYNJGHFDCKUCS-IBGZPJMESA-N
MW393.46 g/mol
LogP2.38
Rot. Bonds8

About (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid

(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 15743218) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID15743218
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(C[C@](C)(NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1OC
InChIInChI=1S/C19H23NO6S/c1-13-5-8-15(9-6-13)27(23,24)20-19(2,18(21)22)12-14-7-10-16(25-3)17(11-14)26-4/h5-11,20H,12H2,1-4H3,(H,21,22)/t19-/m0/s1
InChIKeyJUYNJGHFDCKUCS-IBGZPJMESA-N
XLogP2.38
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 15981829
N-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46771161
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
5-(tert-butylsulfamoyl)-2-methoxybenzamide
CID 42562024
2-[(4-methoxy-3-methylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61262298
N-tert-butyl-3,4-dimethoxybenzenesulfonamide
CID 795187
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 112992289
3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 651622
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
CID 154832939
N-[2-methoxy-4-[[3-methoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 1101866

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 15743218) is (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid is COc1ccc(C[C@](C)(NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1OC.
What is the InChIKey of (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is JUYNJGHFDCKUCS-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23NO6S/c1-13-5-8-15(9-6-13)27(23,24)20-19(2,18(21)22)12-14-7-10-16(25-3)17(11-14)26-4/h5-11,20H,12H2,1-4H3,(H,21,22)/t19-/m0/s1.
What are the key properties of (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 393.46 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 15743218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).