2-(2-methylsulfonylanilino)-3-phenylpropanoic acid

C16H17NO4S — CID 70086717

IUPAC2-(2-methylsulfonylanilino)-3-phenylpropanoic acid
SMILESCS(=O)(=O)c1ccccc1NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H17NO4S/c1-22(20,21)15-10-6-5-9-13(15)17-14(16(18)19)11-12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3,(H,18,19)
InChIKeyGDQRZUGQQMRTJB-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.20
Rot. Bonds6

About 2-(2-methylsulfonylanilino)-3-phenylpropanoic acid

2-(2-methylsulfonylanilino)-3-phenylpropanoic acid (PubChem CID 70086717) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-(2-methylsulfonylanilino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2-methylsulfonylanilino)-3-phenylpropanoic acid
PubChem CID70086717
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-(2-methylsulfonylanilino)-3-phenylpropanoic acid
SMILESCS(=O)(=O)c1ccccc1NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H17NO4S/c1-22(20,21)15-10-6-5-9-13(15)17-14(16(18)19)11-12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3,(H,18,19)
InChIKeyGDQRZUGQQMRTJB-UHFFFAOYSA-N
XLogP2.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-methylsulfonylanilino)butanoate
CID 113292467
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
2-(2-methylsulfonylanilino)propanamide
CID 43402598
(2R)-2-methylsulfonyl-3-phenylpropanoic acid
CID 93311954
2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
CID 114805224
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
2-methylsulfonyl-N-(2-phenylethyl)aniline
CID 43388007

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylanilino)-3-phenylpropanoic acid?
The IUPAC name of 2-(2-methylsulfonylanilino)-3-phenylpropanoic acid (CID 70086717) is 2-(2-methylsulfonylanilino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2-methylsulfonylanilino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2-methylsulfonylanilino)-3-phenylpropanoic acid is CS(=O)(=O)c1ccccc1NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-methylsulfonylanilino)-3-phenylpropanoic acid?
The InChIKey is GDQRZUGQQMRTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-22(20,21)15-10-6-5-9-13(15)17-14(16(18)19)11-12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3,(H,18,19).
What are the key properties of 2-(2-methylsulfonylanilino)-3-phenylpropanoic acid?
2-(2-methylsulfonylanilino)-3-phenylpropanoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylanilino)-3-phenylpropanoic acid is sourced from PubChem (CID 70086717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).