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

C15H17N3O3 — CID 64701832

IUPAC3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C15H17N3O3/c1-15(2,8-13(19)20)18-14(21)17-12-5-3-4-10-9-16-7-6-11(10)12/h3-7,9H,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyPKSKWEYWWDATIJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.61
Rot. Bonds4

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

3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 64701832) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
PubChem CID64701832
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C15H17N3O3/c1-15(2,8-13(19)20)18-14(21)17-12-5-3-4-10-9-16-7-6-11(10)12/h3-7,9H,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyPKSKWEYWWDATIJ-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
CID 95329190
(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61204121
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115
2-anilino-N-isoquinolin-5-ylacetamide
CID 60860768
N-isoquinolin-5-yl-3-sulfanylpropanamide
CID 107023450
(2R)-2-amino-N-isoquinolin-5-ylpentanamide
CID 107568420
3-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701407
1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
CID 10334463
2-ethoxy-N-isoquinolin-5-ylacetamide
CID 60719162

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of 3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid (CID 64701832) is 3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for 3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)Nc1cccc2cnccc12.
What is the InChIKey of 3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is PKSKWEYWWDATIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(2,8-13(19)20)18-14(21)17-12-5-3-4-10-9-16-7-6-11(10)12/h3-7,9H,8H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid?
3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 64701832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).