3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid

C9H13N3O4S — CID 102769799

IUPAC3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H13N3O4S/c1-3-11(5-6(2)8(13)14)9-10-4-7(17-9)12(15)16/h4,6H,3,5H2,1-2H3,(H,13,14)
InChIKeyMQGHQAUBSFXKKZ-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.60
Rot. Bonds6

About 3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid

3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid (PubChem CID 102769799) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid
PubChem CID102769799
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H13N3O4S/c1-3-11(5-6(2)8(13)14)9-10-4-7(17-9)12(15)16/h4,6H,3,5H2,1-2H3,(H,13,14)
InChIKeyMQGHQAUBSFXKKZ-UHFFFAOYSA-N
XLogP1.60
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid (CID 102769799) is 3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1ncc([N+](=O)[O-])s1.
What is the InChIKey of 3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid?
The InChIKey is MQGHQAUBSFXKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-3-11(5-6(2)8(13)14)9-10-4-7(17-9)12(15)16/h4,6H,3,5H2,1-2H3,(H,13,14).
What are the key properties of 3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid?
3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid has a molecular weight of 259.29 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 102769799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).