3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid

C9H13N3O4S — CID 81085421

IUPAC3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
SMILESCOCC(NC(=O)Nc1ncc(C)s1)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-5-3-10-9(17-5)12-8(15)11-6(4-16-2)7(13)14/h3,6H,4H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyOVVMGOXCGUXHNN-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.67
Rot. Bonds5

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

3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid (PubChem CID 81085421) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
PubChem CID81085421
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
SMILESCOCC(NC(=O)Nc1ncc(C)s1)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-5-3-10-9(17-5)12-8(15)11-6(4-16-2)7(13)14/h3,6H,4H2,1-2H3,(H,13,14)(H2,10,11,12,15)
InChIKeyOVVMGOXCGUXHNN-UHFFFAOYSA-N
XLogP0.67
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid (CID 81085421) is 3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid is COCC(NC(=O)Nc1ncc(C)s1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
The InChIKey is OVVMGOXCGUXHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-5-3-10-9(17-5)12-8(15)11-6(4-16-2)7(13)14/h3,6H,4H2,1-2H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid?
3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid has a molecular weight of 259.29 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 81085421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).