(2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid

C19H21NO5S — CID 97233913

IUPAC(2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid
SMILESCC[C@@](NC(=O)c1cccc(CS(C)(=O)=O)c1)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H21NO5S/c1-3-19(18(22)23,16-10-5-4-6-11-16)20-17(21)15-9-7-8-14(12-15)13-26(2,24)25/h4-12H,3,13H2,1-2H3,(H,20,21)(H,22,23)/t19-/m0/s1
InChIKeyIDUVOSDZTAKCHH-IBGZPJMESA-N
MW375.45 g/mol
LogP2.35
Rot. Bonds7

About (2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid

(2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid (PubChem CID 97233913) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is (2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid
PubChem CID97233913
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name(2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid
SMILESCC[C@@](NC(=O)c1cccc(CS(C)(=O)=O)c1)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H21NO5S/c1-3-19(18(22)23,16-10-5-4-6-11-16)20-17(21)15-9-7-8-14(12-15)13-26(2,24)25/h4-12H,3,13H2,1-2H3,(H,20,21)(H,22,23)/t19-/m0/s1
InChIKeyIDUVOSDZTAKCHH-IBGZPJMESA-N
XLogP2.35
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylphenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide
CID 110166741
N-[2-(benzylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
CID 46437314
2-[(2-methyl-5-methylsulfonylbenzoyl)amino]-2-phenylbutanoic acid
CID 119201738
2-[(5-methyl-4-sulfamoylfuran-2-carbonyl)amino]-2-phenylbutanoic acid
CID 119202013
(2S)-2-benzamido-3-hydroxy-2-phenylpropanoic acid
CID 57143055
N-(3,5-dimethylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 7668726
N-(4-fluorophenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide
CID 110166612
2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2-phenylbutanoic acid
CID 119201770
3-(methylsulfonylmethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 27666286
2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-2-phenylbutanoic acid
CID 119201809
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-(methylsulfonylmethyl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 16572209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid (CID 97233913) is (2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid is CC[C@@](NC(=O)c1cccc(CS(C)(=O)=O)c1)(C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid?
The InChIKey is IDUVOSDZTAKCHH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21NO5S/c1-3-19(18(22)23,16-10-5-4-6-11-16)20-17(21)15-9-7-8-14(12-15)13-26(2,24)25/h4-12H,3,13H2,1-2H3,(H,20,21)(H,22,23)/t19-/m0/s1.
What are the key properties of (2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid?
(2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(methylsulfonylmethyl)benzoyl]amino]-2-phenylbutanoic acid is sourced from PubChem (CID 97233913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).