3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid

C18H20FNO5S — CID 136551382

IUPAC3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1cccc(S(=O)(=O)NC(CC(=O)O)c2cccc(C)c2C)c1F
InChIInChI=1S/C18H20FNO5S/c1-11-6-4-7-13(12(11)2)14(10-17(21)22)20-26(23,24)16-9-5-8-15(25-3)18(16)19/h4-9,14,20H,10H2,1-3H3,(H,21,22)
InChIKeyVPFBKXIHIKQOHE-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.95
Rot. Bonds7

About 3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid

3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 136551382) has the molecular formula C18H20FNO5S and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid
PubChem CID136551382
Molecular FormulaC18H20FNO5S
Molecular Weight381.43 g/mol
Exact Mass381.10
IUPAC Name3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCOc1cccc(S(=O)(=O)NC(CC(=O)O)c2cccc(C)c2C)c1F
InChIInChI=1S/C18H20FNO5S/c1-11-6-4-7-13(12(11)2)14(10-17(21)22)20-26(23,24)16-9-5-8-15(25-3)18(16)19/h4-9,14,20H,10H2,1-3H3,(H,21,22)
InChIKeyVPFBKXIHIKQOHE-UHFFFAOYSA-N
XLogP2.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoic acid
CID 3655460
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
CID 78947603
3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 25040131
(2,3-dimethylphenyl)-(2-fluoro-3-methoxyphenyl)methanol
CID 82806744
3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 45439126
3-amino-3-(3-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 117435625
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
4-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 82810773
(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
CID 78947532
3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid
CID 117435629
3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
CID 135367082

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid (CID 136551382) is 3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid is COc1cccc(S(=O)(=O)NC(CC(=O)O)c2cccc(C)c2C)c1F.
What is the InChIKey of 3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is VPFBKXIHIKQOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO5S/c1-11-6-4-7-13(12(11)2)14(10-17(21)22)20-26(23,24)16-9-5-8-15(25-3)18(16)19/h4-9,14,20H,10H2,1-3H3,(H,21,22).
What are the key properties of 3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid?
3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 136551382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).