2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid

C11H17N3O3S — CID 65224153

IUPAC2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)c1nccs1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-3-8(10(15)16)6-13-11(17)14-7(2)9-12-4-5-18-9/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyIBHZNFRGGTWMHD-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.61
Rot. Bonds6

About 2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid

2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid (PubChem CID 65224153) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
PubChem CID65224153
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)c1nccs1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-3-8(10(15)16)6-13-11(17)14-7(2)9-12-4-5-18-9/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyIBHZNFRGGTWMHD-UHFFFAOYSA-N
XLogP1.61
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid (CID 65224153) is 2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid is CCC(CNC(=O)NC(C)c1nccs1)C(=O)O.
What is the InChIKey of 2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
The InChIKey is IBHZNFRGGTWMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-3-8(10(15)16)6-13-11(17)14-7(2)9-12-4-5-18-9/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid?
2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65224153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).