2-(cinnolin-4-ylamino)-3-methylbutanoic acid

C13H15N3O2 — CID 63587102

IUPAC2-(cinnolin-4-ylamino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1cnnc2ccccc12)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-8(2)12(13(17)18)15-11-7-14-16-10-6-4-3-5-9(10)11/h3-8,12H,1-2H3,(H,15,16)(H,17,18)
InChIKeyUCPWYHXOXXWVEA-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.15
Rot. Bonds4

About 2-(cinnolin-4-ylamino)-3-methylbutanoic acid

2-(cinnolin-4-ylamino)-3-methylbutanoic acid (PubChem CID 63587102) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-(cinnolin-4-ylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(cinnolin-4-ylamino)-3-methylbutanoic acid
PubChem CID63587102
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-(cinnolin-4-ylamino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1cnnc2ccccc12)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-8(2)12(13(17)18)15-11-7-14-16-10-6-4-3-5-9(10)11/h3-8,12H,1-2H3,(H,15,16)(H,17,18)
InChIKeyUCPWYHXOXXWVEA-UHFFFAOYSA-N
XLogP2.15
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-propan-2-ylcinnolin-4-amine
CID 39733520
2-(cinnolin-4-ylamino)-3-methylbutan-1-ol
CID 79246033
4-(cinnolin-4-ylamino)-2-methylbutanoic acid
CID 80539553
methyl 3-(cinnolin-4-ylamino)butanoate
CID 114283867
2-(cinnolin-4-ylamino)-2-cyclohexylacetic acid
CID 63586197
3-(cinnolin-4-ylamino)butan-1-ol
CID 83187349
2-[(cinnolin-4-ylamino)methyl]butanoic acid
CID 65226536
2-cinnolin-4-ylsulfanylpropanoic acid
CID 60694987
2-[1-(cinnolin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375282
3-methyl-2-[(2-methylquinolin-4-yl)amino]butanamide
CID 106345922
N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine
CID 113493566
N-methylcinnolin-4-amine
CID 6412705

Frequently Asked Questions

What is the IUPAC name of 2-(cinnolin-4-ylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(cinnolin-4-ylamino)-3-methylbutanoic acid (CID 63587102) is 2-(cinnolin-4-ylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(cinnolin-4-ylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(cinnolin-4-ylamino)-3-methylbutanoic acid is CC(C)C(Nc1cnnc2ccccc12)C(=O)O.
What is the InChIKey of 2-(cinnolin-4-ylamino)-3-methylbutanoic acid?
The InChIKey is UCPWYHXOXXWVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8(2)12(13(17)18)15-11-7-14-16-10-6-4-3-5-9(10)11/h3-8,12H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(cinnolin-4-ylamino)-3-methylbutanoic acid?
2-(cinnolin-4-ylamino)-3-methylbutanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cinnolin-4-ylamino)-3-methylbutanoic acid is sourced from PubChem (CID 63587102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).