(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid

C12H15NO5S — CID 54991408

IUPAC(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
SMILESCCS(=O)(=O)c1ccccc1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C12H15NO5S/c1-3-19(17,18)10-7-5-4-6-9(10)11(14)13-8(2)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyHWNJAZFLJSABHM-MRVPVSSYSA-N
MW285.32 g/mol
LogP0.68
Rot. Bonds5

About (2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid

(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid (PubChem CID 54991408) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is (2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
PubChem CID54991408
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
SMILESCCS(=O)(=O)c1ccccc1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C12H15NO5S/c1-3-19(17,18)10-7-5-4-6-9(10)11(14)13-8(2)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyHWNJAZFLJSABHM-MRVPVSSYSA-N
XLogP0.68
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965009
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822726
2-ethylsulfonyl-N-(1-hydroxybutan-2-yl)benzamide
CID 43393208
(2S)-2-[[2-(propylsulfonylamino)benzoyl]amino]propanoic acid
CID 119943359
(2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107832831
2-[[2-(ethylsulfonylamino)benzoyl]amino]propanoic acid
CID 119225575
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylbenzamide
CID 28544473
2-[(2-propylsulfonylbenzoyl)amino]butanoic acid
CID 119224038
N-butan-2-yl-2-propylsulfonylbenzamide
CID 17224858
(2S)-2-(naphthalene-1-carbonylamino)propanoic acid
CID 11637328
N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
CID 119997396
2-ethylsulfonyl-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120831298

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid (CID 54991408) is (2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid is CCS(=O)(=O)c1ccccc1C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid?
The InChIKey is HWNJAZFLJSABHM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-19(17,18)10-7-5-4-6-9(10)11(14)13-8(2)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid?
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 54991408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).