3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid

C17H17NO5S — CID 45461472

IUPAC3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
SMILESCS(=O)(=O)c1ccccc1C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C17H17NO5S/c1-24(22,23)15-10-6-5-9-13(15)17(21)18-14(11-16(19)20)12-7-3-2-4-8-12/h2-10,14H,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyAXTXIHNSTSRJME-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.04
Rot. Bonds6

About 3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid

3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 45461472) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
PubChem CID45461472
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
SMILESCS(=O)(=O)c1ccccc1C(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C17H17NO5S/c1-24(22,23)15-10-6-5-9-13(15)17(21)18-14(11-16(19)20)12-7-3-2-4-8-12/h2-10,14H,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyAXTXIHNSTSRJME-UHFFFAOYSA-N
XLogP2.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfonyl-N-pentan-3-ylbenzamide
CID 16625808
N-(3,3-diphenylpropyl)-2-methylsulfonylbenzamide
CID 24761812
(2R)-4-methyl-2-[(2-methylsulfonylbenzoyl)amino]pentanoic acid
CID 41119776
(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid
CID 1251231
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
N-hydroxy-2-methylsulfonylbenzamide
CID 20613410
3-[[2-(4-chlorobenzoyl)benzoyl]amino]-3-phenylpropanoic acid
CID 23909275
2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41134747
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82839464
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid (CID 45461472) is 3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid is CS(=O)(=O)c1ccccc1C(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is AXTXIHNSTSRJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-24(22,23)15-10-6-5-9-13(15)17(21)18-14(11-16(19)20)12-7-3-2-4-8-12/h2-10,14H,11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid?
3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 45461472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).