2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid

C18H21NO5S — CID 22250945

IUPAC2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid
SMILESCOc1cccc(CCC(N)(C(=O)O)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H21NO5S/c1-13-6-8-16(9-7-13)25(22,23)18(19,17(20)21)11-10-14-4-3-5-15(12-14)24-2/h3-9,12H,10-11,19H2,1-2H3,(H,20,21)
InChIKeyRDBFIATXKHPUHS-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.15
Rot. Bonds7

About 2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid

2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid (PubChem CID 22250945) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid
PubChem CID22250945
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid
SMILESCOc1cccc(CCC(N)(C(=O)O)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H21NO5S/c1-13-6-8-16(9-7-13)25(22,23)18(19,17(20)21)11-10-14-4-3-5-15(12-14)24-2/h3-9,12H,10-11,19H2,1-2H3,(H,20,21)
InChIKeyRDBFIATXKHPUHS-UHFFFAOYSA-N
XLogP2.15
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[2-(3-methoxyphenyl)ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 70830666
trans-(1S,2S)-2-[(1S)-1-amino-1-carboxy-3-(3-methoxyphenyl)propyl]cyclopropane-1-carboxylic acid
CID 90661612
(4-methylphenyl) 3-(3-methoxyphenyl)propanoate
CID 78829897
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81229600
1-(2,6-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 24725838
2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid
CID 146282656
N-[(3-methoxyphenyl)methyl]-3-[methyl-(4-methylphenyl)sulfonylamino]thiophene-2-carboxamide
CID 46391674
2-[(3-methoxyphenyl)methyl]-2-methylpentanoic acid
CID 62739211
2-[2-amino-4-[2-(3-methoxyphenyl)ethyl]phenyl]-2-oxoacetic acid
CID 89323450
N-(2-amino-2-ethylbutyl)-3-(3-methoxyphenyl)propanamide
CID 119643172
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid?
The IUPAC name of 2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid (CID 22250945) is 2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid.
What is the SMILES notation for 2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid?
The canonical SMILES for 2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid is COc1cccc(CCC(N)(C(=O)O)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid?
The InChIKey is RDBFIATXKHPUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-13-6-8-16(9-7-13)25(22,23)18(19,17(20)21)11-10-14-4-3-5-15(12-14)24-2/h3-9,12H,10-11,19H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid?
2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methoxyphenyl)-2-(4-methylphenyl)sulfonylbutanoic acid is sourced from PubChem (CID 22250945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).