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

C11H16N2O4S — CID 120702808

IUPAC4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCc1nccs1)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-17-6-4-8(11(15)16)13-9(14)2-3-10-12-5-7-18-10/h5,7-8H,2-4,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyIBGBVCPTKHBTAP-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.68
Rot. Bonds8

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

4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid (PubChem CID 120702808) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid
PubChem CID120702808
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid
SMILESCOCCC(NC(=O)CCc1nccs1)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-17-6-4-8(11(15)16)13-9(14)2-3-10-12-5-7-18-10/h5,7-8H,2-4,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyIBGBVCPTKHBTAP-UHFFFAOYSA-N
XLogP0.68
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 81082251
3-methyl-2-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid
CID 119212051
4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 120702123
2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid
CID 120703252
2-(3-ethoxypropanoylamino)-4-methoxybutanoic acid
CID 62589911
4-methoxy-2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoylamino]butanoic acid
CID 120703097
4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid
CID 120702245
4-methoxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 62478643
4-methoxy-2-[(3-methylthiophene-2-carbonyl)amino]butanoic acid
CID 62479640
(2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 107566965
2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 63804280
4-methoxy-2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]butanoic acid
CID 62478952

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid (CID 120702808) is 4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid is COCCC(NC(=O)CCc1nccs1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid?
The InChIKey is IBGBVCPTKHBTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-17-6-4-8(11(15)16)13-9(14)2-3-10-12-5-7-18-10/h5,7-8H,2-4,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid?
4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 120702808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).