(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid

C17H17NO5S — CID 9267690

IUPAC(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO5S/c1-24(22,23)14-9-7-13(8-10-14)16(19)18-15(17(20)21)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyXBXXREIDEMFAEN-HNNXBMFYSA-N
MW347.39 g/mol
LogP1.52
Rot. Bonds6

About (2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid

(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 9267690) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is (2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
PubChem CID9267690
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO5S/c1-24(22,23)14-9-7-13(8-10-14)16(19)18-15(17(20)21)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyXBXXREIDEMFAEN-HNNXBMFYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717714
(2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292250
(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292248
(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119366395
(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid
CID 107822947
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
(2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid
CID 162641432
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[[4-[[(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 100925677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid (CID 9267690) is (2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid is CS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is XBXXREIDEMFAEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-24(22,23)14-9-7-13(8-10-14)16(19)18-15(17(20)21)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 347.39 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 9267690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).