4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid

C10H13N3O4S — CID 54950244

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1nc(NC(=O)NC(=O)CCC(=O)O)sc1C
InChIInChI=1S/C10H13N3O4S/c1-5-6(2)18-10(11-5)13-9(17)12-7(14)3-4-8(15)16/h3-4H2,1-2H3,(H,15,16)(H2,11,12,13,14,17)
InChIKeyUJLRBBKYIHBBMC-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.27
Rot. Bonds4

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

4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 54950244) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid
PubChem CID54950244
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1nc(NC(=O)NC(=O)CCC(=O)O)sc1C
InChIInChI=1S/C10H13N3O4S/c1-5-6(2)18-10(11-5)13-9(17)12-7(14)3-4-8(15)16/h3-4H2,1-2H3,(H,15,16)(H2,11,12,13,14,17)
InChIKeyUJLRBBKYIHBBMC-UHFFFAOYSA-N
XLogP1.27
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid (CID 54950244) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid is Cc1nc(NC(=O)NC(=O)CCC(=O)O)sc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is UJLRBBKYIHBBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-5-6(2)18-10(11-5)13-9(17)12-7(14)3-4-8(15)16/h3-4H2,1-2H3,(H,15,16)(H2,11,12,13,14,17).
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 271.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54950244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).