(2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid

C12H15NO6S — CID 107832831

IUPAC(2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCCS(=O)(=O)c1ccccc1C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H15NO6S/c1-2-20(18,19)10-6-4-3-5-8(10)11(15)13-7-9(14)12(16)17/h3-6,9,14H,2,7H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyNXOLFMRXKMGXLZ-VIFPVBQESA-N
MW301.32 g/mol
LogP-0.34
Rot. Bonds6

About (2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 107832831) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID107832831
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name(2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCCS(=O)(=O)c1ccccc1C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H15NO6S/c1-2-20(18,19)10-6-4-3-5-8(10)11(15)13-7-9(14)12(16)17/h3-6,9,14H,2,7H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyNXOLFMRXKMGXLZ-VIFPVBQESA-N
XLogP-0.34
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfonyl-N-(2-hydroxypentyl)benzamide
CID 115700538
2-ethylsulfonyl-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120831298
N-(3-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
CID 119997396
2-[(2-carboxy-2-hydroxyethyl)carbamoyl]benzoic acid
CID 151828721
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
CID 54991408
(2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965009
N-(2-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
CID 119629127
2-ethylsulfonyl-N-(2-hydroxy-2-methylpentyl)benzamide
CID 103713016
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
2-ethylsulfonyl-N-(3-phenylprop-2-ynyl)benzamide
CID 24669076
2-hydroxy-3-(naphthalene-1-carbonylamino)propanoic acid
CID 66165230
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822726

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid (CID 107832831) is (2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid is CCS(=O)(=O)c1ccccc1C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is NXOLFMRXKMGXLZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO6S/c1-2-20(18,19)10-6-4-3-5-8(10)11(15)13-7-9(14)12(16)17/h3-6,9,14H,2,7H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 301.32 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107832831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).