4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid

C12H17NO5S — CID 117463611

IUPAC4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid
SMILESCOc1cc(S(C)(=O)=O)ccc1C(N)CCC(=O)O
InChIInChI=1S/C12H17NO5S/c1-18-11-7-8(19(2,16)17)3-4-9(11)10(13)5-6-12(14)15/h3-4,7,10H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyGKQMASXMDRNXAQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.96
Rot. Bonds6

About 4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid

4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid (PubChem CID 117463611) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid
PubChem CID117463611
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid
SMILESCOc1cc(S(C)(=O)=O)ccc1C(N)CCC(=O)O
InChIInChI=1S/C12H17NO5S/c1-18-11-7-8(19(2,16)17)3-4-9(11)10(13)5-6-12(14)15/h3-4,7,10H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyGKQMASXMDRNXAQ-UHFFFAOYSA-N
XLogP0.96
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid
CID 117435620
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid
CID 117459732
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139
4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117412985
4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
CID 117385782

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid (CID 117463611) is 4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid is COc1cc(S(C)(=O)=O)ccc1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid?
The InChIKey is GKQMASXMDRNXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-18-11-7-8(19(2,16)17)3-4-9(11)10(13)5-6-12(14)15/h3-4,7,10H,5-6,13H2,1-2H3,(H,14,15).
What are the key properties of 4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid?
4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 117463611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).