2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid

C13H13N3O3 — CID 82571995

IUPAC2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid
SMILESCc1cnc(C(=O)NCC(=O)O)c2cccc(N)c12
InChIInChI=1S/C13H13N3O3/c1-7-5-15-12(13(19)16-6-10(17)18)8-3-2-4-9(14)11(7)8/h2-5H,6,14H2,1H3,(H,16,19)(H,17,18)
InChIKeyUMIRLILTKFAINF-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.94
Rot. Bonds3

About 2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid

2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid (PubChem CID 82571995) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid
PubChem CID82571995
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid
SMILESCc1cnc(C(=O)NCC(=O)O)c2cccc(N)c12
InChIInChI=1S/C13H13N3O3/c1-7-5-15-12(13(19)16-6-10(17)18)8-3-2-4-9(14)11(7)8/h2-5H,6,14H2,1H3,(H,16,19)(H,17,18)
InChIKeyUMIRLILTKFAINF-UHFFFAOYSA-N
XLogP0.94
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-methylisoquinoline-1-carboxylic acid
CID 82571670
2-[(5-amino-4-methylisoquinolin-1-yl)amino]-3-hydroxypropanoic acid
CID 82570847
2-[(5-amino-4-methylisoquinolin-1-yl)amino]ethanol
CID 82570805
2-[(5-chloroisoquinoline-1-carbonyl)amino]acetic acid
CID 82571599
2-[(5-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571596
2-[(4-aminonaphthalene-1-carbonyl)amino]acetic acid
CID 164662945
2-[[3-methoxy-5-(3-methylphenyl)pyridine-2-carbonyl]amino]acetic acid
CID 171514158
2-[[5-(5-hydroxy-2-methylphenyl)-3-methylpyridine-2-carbonyl]amino]acetic acid
CID 135294717
2-[(4-hydroxy-[1]benzothiolo[3,2-c]pyridine-3-carbonyl)amino]acetic acid
CID 42639238
2-[(4-hydroxy-[1]benzofuro[3,2-c]pyridine-3-carbonyl)amino]acetic acid
CID 42639237
2-[(5-methylisoquinolin-1-yl)amino]acetic acid
CID 82570882
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid (CID 82571995) is 2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid is Cc1cnc(C(=O)NCC(=O)O)c2cccc(N)c12.
What is the InChIKey of 2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid?
The InChIKey is UMIRLILTKFAINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-7-5-15-12(13(19)16-6-10(17)18)8-3-2-4-9(14)11(7)8/h2-5H,6,14H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid?
2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid has a molecular weight of 259.26 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-methylisoquinoline-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 82571995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).