3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid

C10H15N3O3S — CID 103486432

IUPAC3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESNC(=O)CCCNc1nc(CCC(=O)O)cs1
InChIInChI=1S/C10H15N3O3S/c11-8(14)2-1-5-12-10-13-7(6-17-10)3-4-9(15)16/h6H,1-5H2,(H2,11,14)(H,12,13)(H,15,16)
InChIKeyOPSGSPOQJVNVRY-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.84
Rot. Bonds8

About 3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103486432) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103486432
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid
SMILESNC(=O)CCCNc1nc(CCC(=O)O)cs1
InChIInChI=1S/C10H15N3O3S/c11-8(14)2-1-5-12-10-13-7(6-17-10)3-4-9(15)16/h6H,1-5H2,(H2,11,14)(H,12,13)(H,15,16)
InChIKeyOPSGSPOQJVNVRY-UHFFFAOYSA-N
XLogP0.84
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(carbamoylamino)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103488416
methyl 3-[2-[(5-amino-5-oxopentyl)amino]-1,3-thiazol-4-yl]propanoate
CID 114162847
3-[2-[3-(methanesulfonamido)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106331954
3-[2-[2-[di(propan-2-yl)amino]ethylamino]-1,3-thiazol-4-yl]propanoic acid
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3-[2-[3-(2-methylpiperidin-1-yl)propylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103485952
3-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 106347387
3-[2-(2-pyrazol-1-ylethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487121
3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
CID 106044682
3-[2-(2-ethylbutylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488722
3-[2-(1H-imidazol-5-ylmethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487974
3-[2-(2-cyclohexyloxyethylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103487674
3-[2-(2,2-dimethylheptylamino)-1,3-thiazol-4-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid (CID 103486432) is 3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid is NC(=O)CCCNc1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is OPSGSPOQJVNVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c11-8(14)2-1-5-12-10-13-7(6-17-10)3-4-9(15)16/h6H,1-5H2,(H2,11,14)(H,12,13)(H,15,16).
What are the key properties of 3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-amino-4-oxobutyl)amino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103486432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).