3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid

C14H24N2O2S — CID 114137997

IUPAC3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCCCCC(CCC)Nc1nc(CCC(=O)O)cs1
InChIInChI=1S/C14H24N2O2S/c1-3-5-7-11(6-4-2)15-14-16-12(10-19-14)8-9-13(17)18/h10-11H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIBVXZGNIGNWLRW-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.93
Rot. Bonds10

About 3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid

3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 114137997) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID114137997
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Name3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCCCCC(CCC)Nc1nc(CCC(=O)O)cs1
InChIInChI=1S/C14H24N2O2S/c1-3-5-7-11(6-4-2)15-14-16-12(10-19-14)8-9-13(17)18/h10-11H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIBVXZGNIGNWLRW-UHFFFAOYSA-N
XLogP3.93
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]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-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486836
3-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 106347387
2-N-(4-ethyl-1,3-thiazol-2-yl)hexane-1,2-diamine
CID 80704374
3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488181
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488595
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486432
4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 114137702
3-[2-[(4-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486023
3-[2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485907
methyl 3-[2-(1-cyclopropylbutan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 107040405

Frequently Asked Questions

What is the IUPAC name of 3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid (CID 114137997) is 3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid is CCCCC(CCC)Nc1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is IBVXZGNIGNWLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-3-5-7-11(6-4-2)15-14-16-12(10-19-14)8-9-13(17)18/h10-11H,3-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 284.43 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(octan-4-ylamino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 114137997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).