4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid

C11H16N2O4S — CID 119352737

IUPAC4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid
SMILESCc1csc(=O)n1CCC(=O)NCCCC(=O)O
InChIInChI=1S/C11H16N2O4S/c1-8-7-18-11(17)13(8)6-4-9(14)12-5-2-3-10(15)16/h7H,2-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyZESFKVNYAWDSFF-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.59
Rot. Bonds7

About 4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid

4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid (PubChem CID 119352737) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid
PubChem CID119352737
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid
SMILESCc1csc(=O)n1CCC(=O)NCCCC(=O)O
InChIInChI=1S/C11H16N2O4S/c1-8-7-18-11(17)13(8)6-4-9(14)12-5-2-3-10(15)16/h7H,2-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyZESFKVNYAWDSFF-UHFFFAOYSA-N
XLogP0.59
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 110879152
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(4-phenoxybutyl)propanamide
CID 17429509
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(2-phenylsulfanylethyl)propanamide
CID 27164511
2-chloro-N-[2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]ethyl]benzamide
CID 55659567
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 39302058
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 29225382
3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
CID 81064889
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55863625
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 103800672
N-(3,5-dimethylphenyl)-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 27162796
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N',N'-diphenylpropanehydrazide
CID 55436719
N-[(1-hydroxycycloheptyl)methyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 111428641

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid (CID 119352737) is 4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid is Cc1csc(=O)n1CCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid?
The InChIKey is ZESFKVNYAWDSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-8-7-18-11(17)13(8)6-4-9(14)12-5-2-3-10(15)16/h7H,2-6H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid?
4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 119352737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).