3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid

C12H19NO3S — CID 81452289

IUPAC3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
SMILESCC1(C(=O)N(CCC(=O)O)C2CC2)CCCS1
InChIInChI=1S/C12H19NO3S/c1-12(6-2-8-17-12)11(16)13(9-3-4-9)7-5-10(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyRINYNLNOPNIBRG-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.74
Rot. Bonds5

About 3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid

3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid (PubChem CID 81452289) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
PubChem CID81452289
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
SMILESCC1(C(=O)N(CCC(=O)O)C2CC2)CCCS1
InChIInChI=1S/C12H19NO3S/c1-12(6-2-8-17-12)11(16)13(9-3-4-9)7-5-10(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKeyRINYNLNOPNIBRG-UHFFFAOYSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[cyclopropyl-(2-methylthiolane-2-carbonyl)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-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81453018
N-(2-chloroethyl)-N-cyclohexyl-2-methylthiolane-2-carboxamide
CID 81451854
N-(4-aminocyclohexyl)-2-methyl-N-propylthiolane-2-carboxamide
CID 81452410
3-[(2-methylthiolane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 81450429
2-[cyclopropylmethyl-(2-methylthiolane-2-carbonyl)amino]acetic acid
CID 81451507
methyl 3-[methyl-(2-methylthiolane-2-carbonyl)amino]propanoate
CID 81004322
3-[acetyl(cyclopropyl)amino]propanoic acid
CID 60843836
2-[cyclopropyl-[(2-methylthiolan-2-yl)methylcarbamoyl]amino]acetic acid
CID 80743539
3-[cyclopropyl-(4-ethylpiperidine-4-carbonyl)amino]propanoic acid
CID 63128710
3-[[2-(1-aminocyclobutyl)acetyl]-cyclopropylamino]propanoic acid
CID 79854101
N,2-dimethyl-N-(4-oxocyclohexyl)thiolane-2-carboxamide
CID 81452692
3-[cyclopropyl-(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 81115163

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid (CID 81452289) is 3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid is CC1(C(=O)N(CCC(=O)O)C2CC2)CCCS1.
What is the InChIKey of 3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid?
The InChIKey is RINYNLNOPNIBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-12(6-2-8-17-12)11(16)13(9-3-4-9)7-5-10(14)15/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid?
3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid has a molecular weight of 257.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(2-methylthiolane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 81452289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).