3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid

C10H21NO2S — CID 65058433

IUPAC3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid
SMILESCSCCCN(CCC(=O)O)C(C)C
InChIInChI=1S/C10H21NO2S/c1-9(2)11(6-4-8-14-3)7-5-10(12)13/h9H,4-8H2,1-3H3,(H,12,13)
InChIKeyQKFGDZAJKQRCKK-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.92
Rot. Bonds8

About 3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid

3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid (PubChem CID 65058433) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid
PubChem CID65058433
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid
SMILESCSCCCN(CCC(=O)O)C(C)C
InChIInChI=1S/C10H21NO2S/c1-9(2)11(6-4-8-14-3)7-5-10(12)13/h9H,4-8H2,1-3H3,(H,12,13)
InChIKeyQKFGDZAJKQRCKK-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic 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-[3-ethylsulfonylpropyl(propan-2-yl)amino]propanoic acid
CID 65097829
3-[4-methoxybutyl(propan-2-yl)amino]propanoic acid
CID 104648419
4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid
CID 62324292
3-[3-methylbutyl(propan-2-yl)amino]propanoic acid
CID 60840337
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622
3-[cyanomethyl(propan-2-yl)amino]propanoic acid
CID 60838486
3-[3-morpholin-4-ylpropyl(propan-2-yl)amino]propanoic acid
CID 82328609
4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid
CID 104808716
4-[(3-methyl-2-propan-2-ylbutyl)-propan-2-ylamino]butanoic acid
CID 114282079
4-[2-methylbutyl(propan-2-yl)amino]butanoic acid
CID 62105886
5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]hexanoic acid
CID 112662505

Frequently Asked Questions

What is the IUPAC name of 3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid (CID 65058433) is 3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid is CSCCCN(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid?
The InChIKey is QKFGDZAJKQRCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-9(2)11(6-4-8-14-3)7-5-10(12)13/h9H,4-8H2,1-3H3,(H,12,13).
What are the key properties of 3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid?
3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid has a molecular weight of 219.35 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methylsulfanylpropyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 65058433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).