3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid

C10H15N3O3S — CID 54962422

IUPAC3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ncc(CNC(=O)NC(C)CC(=O)O)s1
InChIInChI=1S/C10H15N3O3S/c1-6(3-9(14)15)13-10(16)12-5-8-4-11-7(2)17-8/h4,6H,3,5H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeySVWLWRIWJCJPFV-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.11
Rot. Bonds5

About 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid

3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid (PubChem CID 54962422) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
PubChem CID54962422
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ncc(CNC(=O)NC(C)CC(=O)O)s1
InChIInChI=1S/C10H15N3O3S/c1-6(3-9(14)15)13-10(16)12-5-8-4-11-7(2)17-8/h4,6H,3,5H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeySVWLWRIWJCJPFV-UHFFFAOYSA-N
XLogP1.11
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid (CID 54962422) is 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid is Cc1ncc(CNC(=O)NC(C)CC(=O)O)s1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is SVWLWRIWJCJPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-6(3-9(14)15)13-10(16)12-5-8-4-11-7(2)17-8/h4,6H,3,5H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid?
3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 54962422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).