4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid

C9H13N3O3S — CID 43473463

IUPAC4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(=O)Nc1nccs1
InChIInChI=1S/C9H13N3O3S/c13-7(12-9-11-4-5-16-9)6-10-3-1-2-8(14)15/h4-5,10H,1-3,6H2,(H,14,15)(H,11,12,13)
InChIKeyCYRMZNZJIGSVAG-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.54
Rot. Bonds7

About 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid

4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid (PubChem CID 43473463) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid
PubChem CID43473463
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(=O)Nc1nccs1
InChIInChI=1S/C9H13N3O3S/c13-7(12-9-11-4-5-16-9)6-10-3-1-2-8(14)15/h4-5,10H,1-3,6H2,(H,14,15)(H,11,12,13)
InChIKeyCYRMZNZJIGSVAG-UHFFFAOYSA-N
XLogP0.54
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.54
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

6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylhexanoic acid
CID 117098014
N,N'-bis(1,3-thiazol-2-yl)decanediamide
CID 17080102
4-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]butanoic acid
CID 43473525
4-amino-N-(1,3-thiazol-2-yl)butanamide;hydrochloride
CID 168719847
2-[2,4-dioxo-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-thiazolidin-3-yl]acetic acid
CID 3499398
3-acetamido-N-(1,3-thiazol-2-yl)propanamide
CID 2552425
4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid
CID 774064
3-(2-methylhydrazinyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide
CID 129281286
4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid
CID 22785097
methanamine;N-(1,3-thiazol-2-yl)hexanamide
CID 143608752
2-(2,5-dimethylpyrrol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 110688880
2-(butan-2-ylamino)-N-(1,3-thiazol-2-yl)acetamide
CID 42768343

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid (CID 43473463) is 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid is O=C(O)CCCNCC(=O)Nc1nccs1.
What is the InChIKey of 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid?
The InChIKey is CYRMZNZJIGSVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-7(12-9-11-4-5-16-9)6-10-3-1-2-8(14)15/h4-5,10H,1-3,6H2,(H,14,15)(H,11,12,13).
What are the key properties of 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid?
4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid has a molecular weight of 243.29 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid is sourced from PubChem (CID 43473463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).