4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid

C16H23NO3S — CID 117494216

IUPAC4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid
SMILESCOc1ccc(C2CCSCC2)cc1C(N)CCC(=O)O
InChIInChI=1S/C16H23NO3S/c1-20-15-4-2-12(11-6-8-21-9-7-11)10-13(15)14(17)3-5-16(18)19/h2,4,10-11,14H,3,5-9,17H2,1H3,(H,18,19)
InChIKeyVCSRTQPMMIIXPB-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.17
Rot. Bonds6

About 4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid

4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid (PubChem CID 117494216) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid
PubChem CID117494216
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid
SMILESCOc1ccc(C2CCSCC2)cc1C(N)CCC(=O)O
InChIInChI=1S/C16H23NO3S/c1-20-15-4-2-12(11-6-8-21-9-7-11)10-13(15)14(17)3-5-16(18)19/h2,4,10-11,14H,3,5-9,17H2,1H3,(H,18,19)
InChIKeyVCSRTQPMMIIXPB-UHFFFAOYSA-N
XLogP3.17
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic 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

3-amino-3-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid
CID 117447910
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117496275
2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone
CID 117417969
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
2-methoxy-5-(thian-4-yl)phenol
CID 84689296
4-amino-4-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117412985
4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid
CID 117376411
1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117472322
5-amino-5-(5-bromo-2-methoxyphenyl)pentan-2-one
CID 116940685
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
2-[2-methoxy-5-(oxan-4-yl)phenyl]propanoic acid
CID 117415323

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid (CID 117494216) is 4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid is COc1ccc(C2CCSCC2)cc1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid?
The InChIKey is VCSRTQPMMIIXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-20-15-4-2-12(11-6-8-21-9-7-11)10-13(15)14(17)3-5-16(18)19/h2,4,10-11,14H,3,5-9,17H2,1H3,(H,18,19).
What are the key properties of 4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid?
4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid is sourced from PubChem (CID 117494216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).