2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid

C13H16FNO6S — CID 122067948

IUPAC2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCOC(=O)c1cc(F)cc(S(=O)(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H16FNO6S/c1-7(2)11(12(16)17)15-22(19,20)10-5-8(13(18)21-3)4-9(14)6-10/h4-7,11,15H,1-3H3,(H,16,17)
InChIKeyJPGDTBOHIGMTAP-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.00
Rot. Bonds6

About 2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid

2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 122067948) has the molecular formula C13H16FNO6S and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID122067948
Molecular FormulaC13H16FNO6S
Molecular Weight333.34 g/mol
Exact Mass333.07
IUPAC Name2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCOC(=O)c1cc(F)cc(S(=O)(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H16FNO6S/c1-7(2)11(12(16)17)15-22(19,20)10-5-8(13(18)21-3)4-9(14)6-10/h4-7,11,15H,1-3H3,(H,16,17)
InChIKeyJPGDTBOHIGMTAP-UHFFFAOYSA-N
XLogP1.00
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444
(2R)-2-[(2-methoxy-4-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 120605776
(2R)-2-[(5-fluoro-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid
CID 79011040
2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122067804
2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067838
4-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 122068903
methyl 3,5-difluorobenzoate
CID 2775360
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 43237791
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 122067948) is 2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid is COC(=O)c1cc(F)cc(S(=O)(=O)NC(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is JPGDTBOHIGMTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO6S/c1-7(2)11(12(16)17)15-22(19,20)10-5-8(13(18)21-3)4-9(14)6-10/h4-7,11,15H,1-3H3,(H,16,17).
What are the key properties of 2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid?
2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 333.34 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122067948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).