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

C9H13N3O3S — CID 39732994

IUPAC3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
SMILESCc1nc(NC(=O)NCCC(=O)O)sc1C
InChIInChI=1S/C9H13N3O3S/c1-5-6(2)16-9(11-5)12-8(15)10-4-3-7(13)14/h3-4H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyBKCGMJWUMZTKGR-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.36
Rot. Bonds4

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

3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid (PubChem CID 39732994) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
PubChem CID39732994
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
SMILESCc1nc(NC(=O)NCCC(=O)O)sc1C
InChIInChI=1S/C9H13N3O3S/c1-5-6(2)16-9(11-5)12-8(15)10-4-3-7(13)14/h3-4H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyBKCGMJWUMZTKGR-UHFFFAOYSA-N
XLogP1.36
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid (CID 39732994) is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid is Cc1nc(NC(=O)NCCC(=O)O)sc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
The InChIKey is BKCGMJWUMZTKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5-6(2)16-9(11-5)12-8(15)10-4-3-7(13)14/h3-4H2,1-2H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid has a molecular weight of 243.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 39732994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).