4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid

C10H13N3O4S — CID 54962520

IUPAC4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1ncc(CNC(=O)NC(=O)CCC(=O)O)s1
InChIInChI=1S/C10H13N3O4S/c1-6-11-4-7(18-6)5-12-10(17)13-8(14)2-3-9(15)16/h4H,2-3,5H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeyJZUBINMAFJAJAW-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.64
Rot. Bonds5

About 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid

4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 54962520) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID54962520
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1ncc(CNC(=O)NC(=O)CCC(=O)O)s1
InChIInChI=1S/C10H13N3O4S/c1-6-11-4-7(18-6)5-12-10(17)13-8(14)2-3-9(15)16/h4H,2-3,5H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeyJZUBINMAFJAJAW-UHFFFAOYSA-N
XLogP0.64
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid (CID 54962520) is 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid is Cc1ncc(CNC(=O)NC(=O)CCC(=O)O)s1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is JZUBINMAFJAJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-6-11-4-7(18-6)5-12-10(17)13-8(14)2-3-9(15)16/h4H,2-3,5H2,1H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid?
4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 271.30 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54962520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).