4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid

C13H20N2O2S — CID 145044121

IUPAC4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid
SMILESCSCCC(NCCCc1cccnc1)C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-18-9-6-12(13(16)17)15-8-3-5-11-4-2-7-14-10-11/h2,4,7,10,12,15H,3,5-6,8-9H2,1H3,(H,16,17)
InChIKeyQZBYHXNWYUAXGA-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.81
Rot. Bonds9

About 4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid

4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid (PubChem CID 145044121) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid
PubChem CID145044121
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid
SMILESCSCCC(NCCCc1cccnc1)C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-18-9-6-12(13(16)17)15-8-3-5-11-4-2-7-14-10-11/h2,4,7,10,12,15H,3,5-6,8-9H2,1H3,(H,16,17)
InChIKeyQZBYHXNWYUAXGA-UHFFFAOYSA-N
XLogP1.81
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)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

4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid
CID 43353459
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
(2R)-2-(methylamino)-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrochloride
CID 158413388
2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278
2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204035
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
1-propyl-3-(3-pyridin-3-ylpropyl)urea
CID 110400279
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
1-pyridin-3-ylheptan-4-ylcarbamic acid
CID 22155280
(2S)-2-[3-(4-methyl-3-pyridinyl)propylamino]hexanoic acid
CID 122044749

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid (CID 145044121) is 4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid is CSCCC(NCCCc1cccnc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid?
The InChIKey is QZBYHXNWYUAXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-18-9-6-12(13(16)17)15-8-3-5-11-4-2-7-14-10-11/h2,4,7,10,12,15H,3,5-6,8-9H2,1H3,(H,16,17).
What are the key properties of 4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid?
4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid has a molecular weight of 268.38 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(3-pyridin-3-ylpropylamino)butanoic acid is sourced from PubChem (CID 145044121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).