3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid

C18H19NO5S — CID 45338533

IUPAC3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H19NO5S/c1-12-6-8-13(9-7-12)16(11-17(20)21)19-18(22)14-4-3-5-15(10-14)25(2,23)24/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyMDMVQVUJNHWKTP-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.34
Rot. Bonds6

About 3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid

3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid (PubChem CID 45338533) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid
PubChem CID45338533
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H19NO5S/c1-12-6-8-13(9-7-12)16(11-17(20)21)19-18(22)14-4-3-5-15(10-14)25(2,23)24/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyMDMVQVUJNHWKTP-UHFFFAOYSA-N
XLogP2.34
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoic acid
CID 3369154
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 81063437
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
N-(3-methyl-1-phenylbutyl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 132670888
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 99131768
3-[(3,5-dimethoxybenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432205
3-(4-methoxyphenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 45436828
N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-3-methylsulfonylbenzamide
CID 17486679
(3R)-3-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 9267692
3-[(2-fluorophenyl)sulfamoyl]-N-[1-(4-methylphenyl)propyl]benzamide
CID 132667869
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid (CID 45338533) is 3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid?
The InChIKey is MDMVQVUJNHWKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12-6-8-13(9-7-12)16(11-17(20)21)19-18(22)14-4-3-5-15(10-14)25(2,23)24/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid?
3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-3-[(3-methylsulfonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 45338533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).