3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid

C13H25NO2S — CID 63916296

IUPAC3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid
SMILESCCCNC(CSC(C)CC)(C(=O)O)C1CC1
InChIInChI=1S/C13H25NO2S/c1-4-8-14-13(12(15)16,11-6-7-11)9-17-10(3)5-2/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyDIJAITOFZJQQHN-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.75
Rot. Bonds9

About 3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid

3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid (PubChem CID 63916296) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid
PubChem CID63916296
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid
SMILESCCCNC(CSC(C)CC)(C(=O)O)C1CC1
InChIInChI=1S/C13H25NO2S/c1-4-8-14-13(12(15)16,11-6-7-11)9-17-10(3)5-2/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyDIJAITOFZJQQHN-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)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-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanamide
CID 63916489
2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid
CID 107771845
2-cyclopropyl-3-propan-2-ylsulfanyl-2-(propylamino)propanamide
CID 63921417
2-cyclopropyl-3-[methyl(4-methylpentan-2-yl)amino]-2-(propylamino)propanoic acid
CID 63922289
2-cyclopropyl-3-[1-cyclopropylethyl(methyl)amino]-2-(propylamino)propanoic acid
CID 63909146
ethyl 2-cyclopropyl-3-propan-2-ylsulfanyl-2-(propylamino)propanoate
CID 63921616
ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
CID 107755679
2-cyclopropyl-3-[1-methoxypropan-2-yl(methyl)amino]-2-(propylamino)propanoic acid
CID 63910353
2-cyclopropyl-2-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
CID 63916722
3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid
CID 114791848
2-cyclopropyl-3-[2-methoxyethyl(propan-2-yl)amino]-2-(propylamino)propanoic acid
CID 82959915
2-cyclopropyl-3-[methyl(2-propan-2-yloxyethyl)amino]-2-(propylamino)propanoic acid
CID 81074286

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid?
The IUPAC name of 3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid (CID 63916296) is 3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid is CCCNC(CSC(C)CC)(C(=O)O)C1CC1.
What is the InChIKey of 3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid?
The InChIKey is DIJAITOFZJQQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-4-8-14-13(12(15)16,11-6-7-11)9-17-10(3)5-2/h10-11,14H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid?
3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid has a molecular weight of 259.41 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 63916296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).