3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid

C15H21NO3 — CID 62820337

IUPAC3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)c1cccc(C)c1C)C(C)CC(=O)O
InChIInChI=1S/C15H21NO3/c1-5-16(11(3)9-14(17)18)15(19)13-8-6-7-10(2)12(13)4/h6-8,11H,5,9H2,1-4H3,(H,17,18)
InChIKeyNBXMYOJZWMRMIT-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.63
Rot. Bonds5

About 3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid

3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid (PubChem CID 62820337) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid
PubChem CID62820337
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)c1cccc(C)c1C)C(C)CC(=O)O
InChIInChI=1S/C15H21NO3/c1-5-16(11(3)9-14(17)18)15(19)13-8-6-7-10(2)12(13)4/h6-8,11H,5,9H2,1-4H3,(H,17,18)
InChIKeyNBXMYOJZWMRMIT-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[ethyl-(2-hydroxy-3-methylbenzoyl)amino]butanoic acid
CID 62821574
3-[ethyl-(2-hydroxybenzoyl)amino]butanoic acid
CID 62821545
3-[ethyl(1H-indole-4-carbonyl)amino]butanoic acid
CID 62827427
3-[ethyl-(3-iodobenzoyl)amino]butanoic acid
CID 62821910
3-[ethyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoic acid
CID 62827068
3-[ethyl-(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 62820863
N-ethyl-2-hydroxy-3-methyl-N-propan-2-ylbenzamide
CID 43266066
N-(1-aminopropan-2-yl)-N,2,3-trimethylbenzamide
CID 115737352
N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide
CID 104556144
3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
CID 62821196
3-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)-ethylamino]butanoic acid
CID 62821900
3-[ethyl-[2-(2-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 62822098

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid (CID 62820337) is 3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid is CCN(C(=O)c1cccc(C)c1C)C(C)CC(=O)O.
What is the InChIKey of 3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid?
The InChIKey is NBXMYOJZWMRMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-16(11(3)9-14(17)18)15(19)13-8-6-7-10(2)12(13)4/h6-8,11H,5,9H2,1-4H3,(H,17,18).
What are the key properties of 3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid?
3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid is sourced from PubChem (CID 62820337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).