(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid

C13H17NO6S — CID 107822726

IUPAC(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid
SMILESCCS(=O)(=O)c1ccccc1C(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-2-21(19,20)11-6-4-3-5-9(11)12(16)14-10(7-8-15)13(17)18/h3-6,10,15H,2,7-8H2,1H3,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyHIKBBLQDWOAKTN-SNVBAGLBSA-N
MW315.35 g/mol
LogP0.05
Rot. Bonds7

About (2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid

(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 107822726) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID107822726
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid
SMILESCCS(=O)(=O)c1ccccc1C(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-2-21(19,20)11-6-4-3-5-9(11)12(16)14-10(7-8-15)13(17)18/h3-6,10,15H,2,7-8H2,1H3,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyHIKBBLQDWOAKTN-SNVBAGLBSA-N
XLogP0.05
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
CID 54991408
2-[(2-propylsulfonylbenzoyl)amino]butanoic acid
CID 119224038
(2S,3R)-2-[(2-ethylsulfonylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965009
(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 114004889
2-ethylsulfonyl-N-(1-hydroxybutan-2-yl)benzamide
CID 43393208
(2R)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 107823547
2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid
CID 18717058
2-[(2-hydroxybenzoyl)amino]pentanoic acid
CID 43630253
(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823072
4-hydroxy-2-[[2-(methoxymethyl)benzoyl]amino]butanoic acid
CID 61243092
(2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107832831

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid (CID 107822726) is (2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid is CCS(=O)(=O)c1ccccc1C(=O)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is HIKBBLQDWOAKTN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-2-21(19,20)11-6-4-3-5-9(11)12(16)14-10(7-8-15)13(17)18/h3-6,10,15H,2,7-8H2,1H3,(H,14,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid?
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).