4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid

C11H17NO2S2 — CID 66525799

IUPAC4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid
SMILESCSCCC(NCc1ccc(C)s1)C(=O)O
InChIInChI=1S/C11H17NO2S2/c1-8-3-4-9(16-8)7-12-10(11(13)14)5-6-15-2/h3-4,10,12H,5-7H2,1-2H3,(H,13,14)
InChIKeyVFXWPKPMOBHDNN-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.35
Rot. Bonds7

About 4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid

4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid (PubChem CID 66525799) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid
PubChem CID66525799
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid
SMILESCSCCC(NCc1ccc(C)s1)C(=O)O
InChIInChI=1S/C11H17NO2S2/c1-8-3-4-9(16-8)7-12-10(11(13)14)5-6-15-2/h3-4,10,12H,5-7H2,1-2H3,(H,13,14)
InChIKeyVFXWPKPMOBHDNN-UHFFFAOYSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]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

CID 71501963
CID 71501963
3-(furan-3-yl)-2-[(5-methylthiophen-2-yl)methylamino]propanoic acid
CID 167987487
5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103265848
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
(2R)-3-hydroxy-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 80756878
methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate
CID 115907619
2,4-dichloro-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55869386
2-methoxy-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55749351
2-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663613
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid (CID 66525799) is 4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid is CSCCC(NCc1ccc(C)s1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid?
The InChIKey is VFXWPKPMOBHDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-8-3-4-9(16-8)7-12-10(11(13)14)5-6-15-2/h3-4,10,12H,5-7H2,1-2H3,(H,13,14).
What are the key properties of 4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid?
4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid has a molecular weight of 259.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(5-methylthiophen-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 66525799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).