3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid

C17H18FNO6S — CID 3655460

IUPAC3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid
SMILESCOc1cccc(C(CC(=O)O)NS(=O)(=O)c2ccc(F)cc2)c1OC
InChIInChI=1S/C17H18FNO6S/c1-24-15-5-3-4-13(17(15)25-2)14(10-16(20)21)19-26(22,23)12-8-6-11(18)7-9-12/h3-9,14,19H,10H2,1-2H3,(H,20,21)
InChIKeyMUBYDKVZEZEBRS-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.34
Rot. Bonds8

About 3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid

3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid (PubChem CID 3655460) has the molecular formula C17H18FNO6S and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid
PubChem CID3655460
Molecular FormulaC17H18FNO6S
Molecular Weight383.40 g/mol
Exact Mass383.08
IUPAC Name3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid
SMILESCOc1cccc(C(CC(=O)O)NS(=O)(=O)c2ccc(F)cc2)c1OC
InChIInChI=1S/C17H18FNO6S/c1-24-15-5-3-4-13(17(15)25-2)14(10-16(20)21)19-26(22,23)12-8-6-11(18)7-9-12/h3-9,14,19H,10H2,1-2H3,(H,20,21)
InChIKeyMUBYDKVZEZEBRS-UHFFFAOYSA-N
XLogP2.34
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
CID 78947532
3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid
CID 136551382
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 40917742
(3S)-3-(2,3-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-N-(2-morpholin-4-ylethyl)propanamide
CID 92698458
3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 651622
N-(2,3-dimethoxyphenyl)-4-fluorobenzenesulfonamide
CID 3576205
3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 25040131
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809
3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid
CID 3674305
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
CID 5188493
4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid
CID 66096873

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid (CID 3655460) is 3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid is COc1cccc(C(CC(=O)O)NS(=O)(=O)c2ccc(F)cc2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid?
The InChIKey is MUBYDKVZEZEBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO6S/c1-24-15-5-3-4-13(17(15)25-2)14(10-16(20)21)19-26(22,23)12-8-6-11(18)7-9-12/h3-9,14,19H,10H2,1-2H3,(H,20,21).
What are the key properties of 3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid?
3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid has a molecular weight of 383.40 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 3655460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).