[(2,3-dimethylbenzoyl)amino] propanoate

C12H15NO3 — CID 57193270

IUPAC[(2,3-dimethylbenzoyl)amino] propanoate
SMILESCCC(=O)ONC(=O)c1cccc(C)c1C
InChIInChI=1S/C12H15NO3/c1-4-11(14)16-13-12(15)10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3,(H,13,15)
InChIKeyLAKJCRJQVMCICZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.90
Rot. Bonds2

About [(2,3-dimethylbenzoyl)amino] propanoate

[(2,3-dimethylbenzoyl)amino] propanoate (PubChem CID 57193270) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is [(2,3-dimethylbenzoyl)amino] propanoate.

Molecular Properties

Compound Name[(2,3-dimethylbenzoyl)amino] propanoate
PubChem CID57193270
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name[(2,3-dimethylbenzoyl)amino] propanoate
SMILESCCC(=O)ONC(=O)c1cccc(C)c1C
InChIInChI=1S/C12H15NO3/c1-4-11(14)16-13-12(15)10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3,(H,13,15)
InChIKeyLAKJCRJQVMCICZ-UHFFFAOYSA-N
XLogP1.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2,3-dimethylbenzoyl)amino] propanoate?
The IUPAC name of [(2,3-dimethylbenzoyl)amino] propanoate (CID 57193270) is [(2,3-dimethylbenzoyl)amino] propanoate.
What is the SMILES notation for [(2,3-dimethylbenzoyl)amino] propanoate?
The canonical SMILES for [(2,3-dimethylbenzoyl)amino] propanoate is CCC(=O)ONC(=O)c1cccc(C)c1C.
What is the InChIKey of [(2,3-dimethylbenzoyl)amino] propanoate?
The InChIKey is LAKJCRJQVMCICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-4-11(14)16-13-12(15)10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3,(H,13,15).
What are the key properties of [(2,3-dimethylbenzoyl)amino] propanoate?
[(2,3-dimethylbenzoyl)amino] propanoate has a molecular weight of 221.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dimethylbenzoyl)amino] propanoate is sourced from PubChem (CID 57193270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).