5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid

C13H17NO7S — CID 97032269

IUPAC5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc1C(=O)O
InChIInChI=1S/C13H17NO7S/c1-7(2)11(13(17)18)14-22(19,20)8-4-5-10(21-3)9(6-8)12(15)16/h4-7,11,14H,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyFUZCMSKDJFHRCT-LLVKDONJSA-N
MW331.35 g/mol
LogP0.78
Rot. Bonds7

About 5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid

5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid (PubChem CID 97032269) has the molecular formula C13H17NO7S and a molecular weight of 331.35 g/mol. Its IUPAC name is 5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
PubChem CID97032269
Molecular FormulaC13H17NO7S
Molecular Weight331.35 g/mol
Exact Mass331.07
IUPAC Name5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc1C(=O)O
InChIInChI=1S/C13H17NO7S/c1-7(2)11(13(17)18)14-22(19,20)8-4-5-10(21-3)9(6-8)12(15)16/h4-7,11,14H,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyFUZCMSKDJFHRCT-LLVKDONJSA-N
XLogP0.78
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780474
2-methoxy-5-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372088
2-methoxy-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 43141079
5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 43498968
5-[[(2R)-1-amino-1-oxobutan-2-yl]sulfamoyl]-2-methoxybenzoic acid
CID 146133028
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid
CID 102552943
2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 43244846
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44669136
(2R)-2-[(2-methoxy-4-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 120605776
methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 81440799
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid (CID 97032269) is 5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc1C(=O)O.
What is the InChIKey of 5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid?
The InChIKey is FUZCMSKDJFHRCT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO7S/c1-7(2)11(13(17)18)14-22(19,20)8-4-5-10(21-3)9(6-8)12(15)16/h4-7,11,14H,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of 5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid?
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid has a molecular weight of 331.35 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid is sourced from PubChem (CID 97032269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).