3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid

C15H16N2O3 — CID 120516852

IUPAC3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cncc2ccccc12
InChIInChI=1S/C15H16N2O3/c1-2-17(8-7-14(18)19)15(20)13-10-16-9-11-5-3-4-6-12(11)13/h3-6,9-10H,2,7-8H2,1H3,(H,18,19)
InChIKeyQCIZVYMJYVPSJS-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.17
Rot. Bonds5

About 3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid

3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid (PubChem CID 120516852) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid
PubChem CID120516852
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cncc2ccccc12
InChIInChI=1S/C15H16N2O3/c1-2-17(8-7-14(18)19)15(20)13-10-16-9-11-5-3-4-6-12(11)13/h3-6,9-10H,2,7-8H2,1H3,(H,18,19)
InChIKeyQCIZVYMJYVPSJS-UHFFFAOYSA-N
XLogP2.17
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid
CID 120517309
3-[ethyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 119191202
N,N-diethylisoquinoline-5-carboxamide
CID 86202974
3-[ethyl(quinoline-5-carbonyl)amino]propanoic acid
CID 61008095
3-[ethyl(quinoxaline-2-carbonyl)amino]propanoic acid
CID 61007107
3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid
CID 61008302
3-[ethyl-(2-phenyltriazole-4-carbonyl)amino]propanoic acid
CID 61007666
N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide
CID 86947050
3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid
CID 81267764
3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid
CID 119191117
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
N-(3-aminopropyl)-N-ethylnaphthalene-1-carboxamide
CID 43319197

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid (CID 120516852) is 3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cncc2ccccc12.
What is the InChIKey of 3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid?
The InChIKey is QCIZVYMJYVPSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-17(8-7-14(18)19)15(20)13-10-16-9-11-5-3-4-6-12(11)13/h3-6,9-10H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid?
3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120516852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).