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

C18H21NO6S — CID 651622

IUPAC3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H21NO6S/c1-12-4-7-14(8-5-12)26(22,23)19-15(11-18(20)21)13-6-9-16(24-2)17(10-13)25-3/h4-10,15,19H,11H2,1-3H3,(H,20,21)
InChIKeyJBDRPXUSKDZWCL-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.51
Rot. Bonds8

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

3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 651622) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID651622
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H21NO6S/c1-12-4-7-14(8-5-12)26(22,23)19-15(11-18(20)21)13-6-9-16(24-2)17(10-13)25-3/h4-10,15,19H,11H2,1-3H3,(H,20,21)
InChIKeyJBDRPXUSKDZWCL-UHFFFAOYSA-N
XLogP2.51
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 40917742
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzenesulfonamide
CID 133160247
3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 45468993
(3R)-3-(3,4-dimethoxyphenyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 9119766
(3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 170430274
(3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-3-(4-methylphenyl)propanoic acid
CID 9267903
N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 12000517
3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119166945
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
N-(2-hydroxy-1-phenylethyl)-3,4-dimethoxybenzenesulfonamide
CID 5016211

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 651622) is 3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid is COc1ccc(C(CC(=O)O)NS(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is JBDRPXUSKDZWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-12-4-7-14(8-5-12)26(22,23)19-15(11-18(20)21)13-6-9-16(24-2)17(10-13)25-3/h4-10,15,19H,11H2,1-3H3,(H,20,21).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 379.43 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 651622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).