2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C20H25NO5S — CID 136551844

IUPAC2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOCCc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C20H25NO5S/c1-14(2)19(20(22)23)21-27(24,25)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-13-26-3/h4-11,14,19,21H,12-13H2,1-3H3,(H,22,23)
InChIKeyFMVKNAMRDOMOIX-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.93
Rot. Bonds9

About 2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 136551844) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID136551844
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOCCc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc2)cc1
InChIInChI=1S/C20H25NO5S/c1-14(2)19(20(22)23)21-27(24,25)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-13-26-3/h4-11,14,19,21H,12-13H2,1-3H3,(H,22,23)
InChIKeyFMVKNAMRDOMOIX-UHFFFAOYSA-N
XLogP2.93
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]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

2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
CID 43169463
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2S)-2-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59150919
3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68982188
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
(2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 58959617
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 136551844) is 2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is COCCc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is FMVKNAMRDOMOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-14(2)19(20(22)23)21-27(24,25)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-13-26-3/h4-11,14,19,21H,12-13H2,1-3H3,(H,22,23).
What are the key properties of 2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 391.49 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 136551844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).