2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid

C14H18N2O5 — CID 126838936

IUPAC2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Nc1cncc(C(=O)OC)c1
InChIInChI=1S/C14H18N2O5/c1-4-14(5-2,13(19)20)12(18)16-10-6-9(7-15-8-10)11(17)21-3/h6-8H,4-5H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyQLNLJOGYOBHANF-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.70
Rot. Bonds6

About 2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid

2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid (PubChem CID 126838936) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid
PubChem CID126838936
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)Nc1cncc(C(=O)OC)c1
InChIInChI=1S/C14H18N2O5/c1-4-14(5-2,13(19)20)12(18)16-10-6-9(7-15-8-10)11(17)21-3/h6-8H,4-5H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyQLNLJOGYOBHANF-UHFFFAOYSA-N
XLogP1.70
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]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

methyl 5-[(2-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-3-carboxylate
CID 54371881
3-[(5-methoxycarbonyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 122087170
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
2-[(4-chlorophenyl)carbamoyl]-2-ethylbutanoic acid
CID 24823612
ethyl 5-(tert-butylamino)pyridine-3-carboxylate
CID 82535159
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethyl 5-[(4-methoxycarbonylphenyl)methylamino]pyridine-3-carboxylate
CID 110453092
methyl 5-(2-hydroxypropan-2-yl)pyridine-3-carboxylate
CID 66684512
methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate
CID 124637785
2-amino-2-ethyl-N-(5-methyl-3-pyridinyl)butanamide
CID 107585461
5-[[(2S)-2-aminobutanoyl]amino]pyridine-3-carboxylic acid
CID 79022911

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid (CID 126838936) is 2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid is CCC(CC)(C(=O)O)C(=O)Nc1cncc(C(=O)OC)c1.
What is the InChIKey of 2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid?
The InChIKey is QLNLJOGYOBHANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-4-14(5-2,13(19)20)12(18)16-10-6-9(7-15-8-10)11(17)21-3/h6-8H,4-5H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid?
2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-methoxycarbonyl-3-pyridinyl)carbamoyl]butanoic acid is sourced from PubChem (CID 126838936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).