3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid

C18H19NO6S — CID 167776993

IUPAC3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CC(O)Cc2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C18H19NO6S/c1-26(24,25)16-9-13(18(22)23)8-14(10-16)19-17(21)11-15(20)7-12-5-3-2-4-6-12/h2-6,8-10,15,20H,7,11H2,1H3,(H,19,21)(H,22,23)
InChIKeyKGHSNHRKKMGCBE-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.72
Rot. Bonds7

About 3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid

3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid (PubChem CID 167776993) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid
PubChem CID167776993
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CC(O)Cc2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C18H19NO6S/c1-26(24,25)16-9-13(18(22)23)8-14(10-16)19-17(21)11-15(20)7-12-5-3-2-4-6-12/h2-6,8-10,15,20H,7,11H2,1H3,(H,19,21)(H,22,23)
InChIKeyKGHSNHRKKMGCBE-UHFFFAOYSA-N
XLogP1.72
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
CID 119257758
5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 1369682
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
5-(3,3-diphenylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 45428443
3-methylsulfonyl-5-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]benzoic acid
CID 119257803
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257783
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid
CID 119257865
3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid (CID 167776993) is 3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(NC(=O)CC(O)Cc2ccccc2)cc(C(=O)O)c1.
What is the InChIKey of 3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid?
The InChIKey is KGHSNHRKKMGCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-26(24,25)16-9-13(18(22)23)8-14(10-16)19-17(21)11-15(20)7-12-5-3-2-4-6-12/h2-6,8-10,15,20H,7,11H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid?
3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid has a molecular weight of 377.42 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-4-phenylbutanoyl)amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 167776993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).