2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid

C16H18N2O3 — CID 120517309

IUPAC2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1cncc2ccccc12
InChIInChI=1S/C16H18N2O3/c1-11(2)9-18(10-15(19)20)16(21)14-8-17-7-12-5-3-4-6-13(12)14/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyHFSQAULNIRUBJM-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.42
Rot. Bonds5

About 2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid

2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid (PubChem CID 120517309) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid
PubChem CID120517309
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1cncc2ccccc12
InChIInChI=1S/C16H18N2O3/c1-11(2)9-18(10-15(19)20)16(21)14-8-17-7-12-5-3-4-6-13(12)14/h3-8,11H,9-10H2,1-2H3,(H,19,20)
InChIKeyHFSQAULNIRUBJM-UHFFFAOYSA-N
XLogP2.42
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid
CID 120516852
2-[1H-indazole-7-carbonyl(2-methylpropyl)amino]acetic acid
CID 119193195
2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 119193123
2-[(2,3-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid
CID 114343332
2-[(5-methyl-1,2-oxazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 63071857
2-[(2,6-dihydroxybenzoyl)-(2-methylpropyl)amino]acetic acid
CID 107687977
2-[(2-methoxypyridine-3-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 63072391
2-[(4-amino-2-fluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 103869280
N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide
CID 164989416
2-[2-methylpropyl-(4-methylthiophene-3-carbonyl)amino]acetic acid
CID 79802326
4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one
CID 116596552
2-[(2,4-difluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62034804

Frequently Asked Questions

What is the IUPAC name of 2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid (CID 120517309) is 2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)c1cncc2ccccc12.
What is the InChIKey of 2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid?
The InChIKey is HFSQAULNIRUBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(2)9-18(10-15(19)20)16(21)14-8-17-7-12-5-3-4-6-13(12)14/h3-8,11H,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid?
2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid has a molecular weight of 286.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[isoquinoline-4-carbonyl(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 120517309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).