3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid

C15H16N2O5 — CID 117099846

IUPAC3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid
SMILESCN(CC(=O)O)c1ccc2c(=O)n(CCC(=O)O)ccc2c1
InChIInChI=1S/C15H16N2O5/c1-16(9-14(20)21)11-2-3-12-10(8-11)4-6-17(15(12)22)7-5-13(18)19/h2-4,6,8H,5,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyQDUOVCCUPZJZBF-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.00
Rot. Bonds6

About 3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid

3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid (PubChem CID 117099846) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid
PubChem CID117099846
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid
SMILESCN(CC(=O)O)c1ccc2c(=O)n(CCC(=O)O)ccc2c1
InChIInChI=1S/C15H16N2O5/c1-16(9-14(20)21)11-2-3-12-10(8-11)4-6-17(15(12)22)7-5-13(18)19/h2-4,6,8H,5,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyQDUOVCCUPZJZBF-UHFFFAOYSA-N
XLogP1.00
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid
CID 117099839
3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid
CID 82063042
3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid
CID 117099552
2-[methyl-(2-oxo-1H-quinolin-6-yl)amino]acetic acid
CID 117099443
2-[[1-(3-hydroxypropyl)-2-oxoquinolin-6-yl]-methylamino]acetic acid
CID 117099724
3-(4-oxothieno[3,2-c]pyridin-5-yl)propanoic acid
CID 112556961
2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid
CID 82063004
2-(2-aminoethyl)-6-fluoroisoquinolin-1-one
CID 82063108
2-[1H-indazol-5-yl(methyl)amino]acetic acid
CID 83819829
2-(4-aminobutyl)-6-methylisoquinolin-1-one
CID 82063079
2-[(3-formyl-1-methylindol-5-yl)-methylamino]acetic acid
CID 83972249
3-(7-hydroxy-4-oxoquinazolin-3-yl)propanoic acid
CID 117264509

Frequently Asked Questions

What is the IUPAC name of 3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid (CID 117099846) is 3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid is CN(CC(=O)O)c1ccc2c(=O)n(CCC(=O)O)ccc2c1.
What is the InChIKey of 3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid?
The InChIKey is QDUOVCCUPZJZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-16(9-14(20)21)11-2-3-12-10(8-11)4-6-17(15(12)22)7-5-13(18)19/h2-4,6,8H,5,7,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid?
3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid has a molecular weight of 304.30 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 117099846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).