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

C13H15N3O2 — CID 80539553

IUPAC4-(cinnolin-4-ylamino)-2-methylbutanoic acid
SMILESCC(CCNc1cnnc2ccccc12)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-9(13(17)18)6-7-14-12-8-15-16-11-5-3-2-4-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyHEEFVMQLLAXWML-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.15
Rot. Bonds5

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

4-(cinnolin-4-ylamino)-2-methylbutanoic acid (PubChem CID 80539553) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(cinnolin-4-ylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(cinnolin-4-ylamino)-2-methylbutanoic acid
PubChem CID80539553
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(cinnolin-4-ylamino)-2-methylbutanoic acid
SMILESCC(CCNc1cnnc2ccccc12)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-9(13(17)18)6-7-14-12-8-15-16-11-5-3-2-4-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyHEEFVMQLLAXWML-UHFFFAOYSA-N
XLogP2.15
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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-(3-chlorobutyl)cinnolin-4-amine
CID 65028318
2-[(cinnolin-4-ylamino)methyl]butanoic acid
CID 65226536
N-(7-methyloctyl)cinnolin-4-amine
CID 107816241
methyl 3-(cinnolin-4-ylamino)propanoate
CID 63588842
2-methyl-4-(quinazolin-4-ylamino)butanoic acid
CID 80539709
2-methyl-4-(naphthalen-1-ylamino)butanoic acid
CID 115220580
2-(cinnolin-4-ylamino)-3-methylbutanoic acid
CID 63587102
3-(cinnolin-4-ylamino)-2-hydroxypropanamide
CID 114153484
3-(cinnolin-4-ylamino)butan-1-ol
CID 83187349
4-[(cinnolin-4-ylamino)methyl]benzoic acid
CID 63587099
N-(4-chlorobutyl)cinnolin-4-amine
CID 106845043
N-propan-2-ylcinnolin-4-amine
CID 39733520

Frequently Asked Questions

What is the IUPAC name of 4-(cinnolin-4-ylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(cinnolin-4-ylamino)-2-methylbutanoic acid (CID 80539553) is 4-(cinnolin-4-ylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(cinnolin-4-ylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(cinnolin-4-ylamino)-2-methylbutanoic acid is CC(CCNc1cnnc2ccccc12)C(=O)O.
What is the InChIKey of 4-(cinnolin-4-ylamino)-2-methylbutanoic acid?
The InChIKey is HEEFVMQLLAXWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(13(17)18)6-7-14-12-8-15-16-11-5-3-2-4-10(11)12/h2-5,8-9H,6-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-(cinnolin-4-ylamino)-2-methylbutanoic acid?
4-(cinnolin-4-ylamino)-2-methylbutanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cinnolin-4-ylamino)-2-methylbutanoic acid is sourced from PubChem (CID 80539553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).