2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid

C15H17N3O3 — CID 61204115

IUPAC2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1cccc2cnccc12)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-9(2)13(14(19)20)18-15(21)17-12-5-3-4-10-8-16-7-6-11(10)12/h3-9,13H,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyVRIRCYBEOAPRKK-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.47
Rot. Bonds4

About 2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid

2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 61204115) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
PubChem CID61204115
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1cccc2cnccc12)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-9(2)13(14(19)20)18-15(21)17-12-5-3-4-10-8-16-7-6-11(10)12/h3-9,13H,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyVRIRCYBEOAPRKK-UHFFFAOYSA-N
XLogP2.47
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61204121
2-(isoquinolin-5-ylamino)propanoic acid
CID 66172493
1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea
CID 71900533
N-isoquinolin-5-yl-2-(propan-2-ylamino)acetamide
CID 54924139
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
N-isoquinolin-5-yl-3-sulfanylpropanamide
CID 107023450
1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
CID 95329190
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
(2S)-2-amino-N-isoquinolin-5-yl-2-phenylacetamide
CID 104897242
3-amino-3-hydroxyimino-N-isoquinolin-5-yl-2-methylpropanamide
CID 76925512
3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 64701832
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid (CID 61204115) is 2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid is CC(C)C(NC(=O)Nc1cccc2cnccc12)C(=O)O.
What is the InChIKey of 2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is VRIRCYBEOAPRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9(2)13(14(19)20)18-15(21)17-12-5-3-4-10-8-16-7-6-11(10)12/h3-9,13H,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid?
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 61204115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).