3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid

C16H22ClNO4 — CID 119208279

IUPAC3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO4/c1-3-22-10-6-9-18(11-12(2)16(20)21)15(19)13-7-4-5-8-14(13)17/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,20,21)
InChIKeyDDKBOEOYUPTYTD-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.93
Rot. Bonds9

About 3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid

3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid (PubChem CID 119208279) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is 3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
PubChem CID119208279
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO4/c1-3-22-10-6-9-18(11-12(2)16(20)21)15(19)13-7-4-5-8-14(13)17/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,20,21)
InChIKeyDDKBOEOYUPTYTD-UHFFFAOYSA-N
XLogP2.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-ethoxypropyl(pyrazolo[1,5-a]pyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 119208272
3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 120520331
3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208607
3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208280
3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208402
3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208438
3-[3-ethoxypropyl-(3-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 120520296
3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82323212
3-[3-ethoxypropyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino]-2-methylpropanoic acid
CID 120520336
3-[3-ethoxypropyl(1H-indole-6-carbonyl)amino]-2-methylpropanoic acid
CID 119208488
3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid
CID 119208406
3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid
CID 119208614

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid (CID 119208279) is 3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is DDKBOEOYUPTYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-3-22-10-6-9-18(11-12(2)16(20)21)15(19)13-7-4-5-8-14(13)17/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,20,21).
What are the key properties of 3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid?
3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 327.81 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119208279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).