4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid

C13H19NO4S — CID 117459732

IUPAC4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid
SMILESCOc1ccc(C(N)CCC(=O)O)c(OC)c1SC
InChIInChI=1S/C13H19NO4S/c1-17-10-6-4-8(9(14)5-7-11(15)16)12(18-2)13(10)19-3/h4,6,9H,5,7,14H2,1-3H3,(H,15,16)
InChIKeyGCDODRQEORPCNY-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.29
Rot. Bonds7

About 4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid

4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid (PubChem CID 117459732) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid
PubChem CID117459732
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid
SMILESCOc1ccc(C(N)CCC(=O)O)c(OC)c1SC
InChIInChI=1S/C13H19NO4S/c1-17-10-6-4-8(9(14)5-7-11(15)16)12(18-2)13(10)19-3/h4,6,9H,5,7,14H2,1-3H3,(H,15,16)
InChIKeyGCDODRQEORPCNY-UHFFFAOYSA-N
XLogP2.29
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-(2,4-dimethoxy-3-methylsulfanylphenyl)acetic acid
CID 117396441
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
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
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid
CID 117401243
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-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117478821
4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid
CID 117463611
4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid
CID 117355517
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid (CID 117459732) is 4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid is COc1ccc(C(N)CCC(=O)O)c(OC)c1SC.
What is the InChIKey of 4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid?
The InChIKey is GCDODRQEORPCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-17-10-6-4-8(9(14)5-7-11(15)16)12(18-2)13(10)19-3/h4,6,9H,5,7,14H2,1-3H3,(H,15,16).
What are the key properties of 4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid?
4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid is sourced from PubChem (CID 117459732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).