2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid

C13H17NO6S — CID 107670694

IUPAC2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCc1cc(O)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-8-7-9(15)3-4-10(8)12(16)14-11(13(17)18)5-6-21(2,19)20/h3-4,7,11,15H,5-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyOXXSGHGUIIZPOK-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.32
Rot. Bonds6

About 2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid

2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 107670694) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID107670694
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCc1cc(O)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-8-7-9(15)3-4-10(8)12(16)14-11(13(17)18)5-6-21(2,19)20/h3-4,7,11,15H,5-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyOXXSGHGUIIZPOK-UHFFFAOYSA-N
XLogP0.32
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid
CID 114004847
2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43094510
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63048065
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid
CID 107670902
2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43102072
(2R)-2-[(4-chloro-2-methylbenzoyl)amino]pentanoic acid
CID 114027907
2-[(2-bromofuran-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 106850886
N-(1-cyanobutyl)-4-hydroxy-2-methylbenzamide
CID 103865389
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63188532
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid (CID 107670694) is 2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid is Cc1cc(O)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is OXXSGHGUIIZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-8-7-9(15)3-4-10(8)12(16)14-11(13(17)18)5-6-21(2,19)20/h3-4,7,11,15H,5-6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid?
2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 107670694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).