4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid

C14H19NO6S — CID 120703082

IUPAC4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1cc(S(C)(=O)=O)ccc1C)C(=O)O
InChIInChI=1S/C14H19NO6S/c1-9-4-5-10(22(3,19)20)8-11(9)13(16)15-12(14(17)18)6-7-21-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKZKJHYMJVOINPO-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.62
Rot. Bonds7

About 4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid

4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid (PubChem CID 120703082) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
PubChem CID120703082
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1cc(S(C)(=O)=O)ccc1C)C(=O)O
InChIInChI=1S/C14H19NO6S/c1-9-4-5-10(22(3,19)20)8-11(9)13(16)15-12(14(17)18)6-7-21-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKZKJHYMJVOINPO-UHFFFAOYSA-N
XLogP0.62
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076484
(2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
CID 107834458
4-methoxy-2-[(4-methoxy-2-methylbenzoyl)amino]butanoic acid
CID 120703108
N-benzhydryl-2-methyl-5-methylsulfonylbenzamide
CID 27254371
2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid
CID 65217875
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-methylsulfonylbenzamide
CID 115770731
2-[(2-hydroxy-5-methylbenzoyl)amino]-4-methoxybutanoic acid
CID 55075944
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63048065
(2R)-2-[(2,5-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820629
2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide
CID 78779008
2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid
CID 55076044
N-[(1S)-1-cyclopropylethyl]-2-methyl-5-methylsulfonylbenzamide
CID 27884542

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid (CID 120703082) is 4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid is COCCC(NC(=O)c1cc(S(C)(=O)=O)ccc1C)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid?
The InChIKey is KZKJHYMJVOINPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-9-4-5-10(22(3,19)20)8-11(9)13(16)15-12(14(17)18)6-7-21-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid?
4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid has a molecular weight of 329.37 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 120703082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).