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

C12H19N3O3S — CID 65224049

IUPAC2-[[1-(1,3-thiazol-2-yl)propylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(CC)c1nccs1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-3-8(11(16)17)7-14-12(18)15-9(4-2)10-13-5-6-19-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyZGAWYNBISYIHSB-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.00
Rot. Bonds7

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

2-[[1-(1,3-thiazol-2-yl)propylcarbamoylamino]methyl]butanoic acid (PubChem CID 65224049) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[1-(1,3-thiazol-2-yl)propylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[1-(1,3-thiazol-2-yl)propylcarbamoylamino]methyl]butanoic acid
PubChem CID65224049
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[1-(1,3-thiazol-2-yl)propylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NC(CC)c1nccs1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-3-8(11(16)17)7-14-12(18)15-9(4-2)10-13-5-6-19-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyZGAWYNBISYIHSB-UHFFFAOYSA-N
XLogP2.00
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.00
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)propylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[1-(1,3-thiazol-2-yl)propylcarbamoylamino]methyl]butanoic acid (CID 65224049) is 2-[[1-(1,3-thiazol-2-yl)propylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[1-(1,3-thiazol-2-yl)propylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[1-(1,3-thiazol-2-yl)propylcarbamoylamino]methyl]butanoic acid is CCC(CNC(=O)NC(CC)c1nccs1)C(=O)O.
What is the InChIKey of 2-[[1-(1,3-thiazol-2-yl)propylcarbamoylamino]methyl]butanoic acid?
The InChIKey is ZGAWYNBISYIHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-8(11(16)17)7-14-12(18)15-9(4-2)10-13-5-6-19-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[[1-(1,3-thiazol-2-yl)propylcarbamoylamino]methyl]butanoic acid?
2-[[1-(1,3-thiazol-2-yl)propylcarbamoylamino]methyl]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.00, 7 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)propylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65224049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).