3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid

C12H21NO3S — CID 81450429

IUPAC3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1(C)CCCS1
InChIInChI=1S/C12H21NO3S/c1-9(2)13(7-5-10(14)15)11(16)12(3)6-4-8-17-12/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyXGQHYARFXPLIML-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.98
Rot. Bonds5

About 3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid

3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 81450429) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID81450429
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)C1(C)CCCS1
InChIInChI=1S/C12H21NO3S/c1-9(2)13(7-5-10(14)15)11(16)12(3)6-4-8-17-12/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyXGQHYARFXPLIML-UHFFFAOYSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]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-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81453018
3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81452289
2-methyl-N-(piperidin-4-ylmethyl)-N-propan-2-ylthiolane-2-carboxamide
CID 81450916
3-[(1-aminocyclohexanecarbonyl)-propan-2-ylamino]propanoic acid
CID 61161466
N-(2-hydroxypropyl)-N,2-dimethylthiolane-2-carboxamide
CID 81002413
methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate
CID 81004322
N-(1-chloropropan-2-yl)-N,2-dimethylthiolane-2-carboxamide
CID 104555925
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 54994879
2-methyl-1-(2-methylthiolan-2-yl)propan-1-one
CID 81452515
N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide
CID 81451928
3-[propan-2-yl-(3-propan-2-ylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 106980309
2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid
CID 81451507

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid (CID 81450429) is 3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)C1(C)CCCS1.
What is the InChIKey of 3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is XGQHYARFXPLIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-9(2)13(7-5-10(14)15)11(16)12(3)6-4-8-17-12/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 81450429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).