4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid

C14H15N3O3 — CID 174299546

IUPAC4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid
SMILESNN(Cc1ccnc2ccccc12)C(=O)CCC(=O)O
InChIInChI=1S/C14H15N3O3/c15-17(13(18)5-6-14(19)20)9-10-7-8-16-12-4-2-1-3-11(10)12/h1-4,7-8H,5-6,9,15H2,(H,19,20)
InChIKeyFTXJHACVYVAJNN-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.30
Rot. Bonds5

About 4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid

4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid (PubChem CID 174299546) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid
PubChem CID174299546
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid
SMILESNN(Cc1ccnc2ccccc12)C(=O)CCC(=O)O
InChIInChI=1S/C14H15N3O3/c15-17(13(18)5-6-14(19)20)9-10-7-8-16-12-4-2-1-3-11(10)12/h1-4,7-8H,5-6,9,15H2,(H,19,20)
InChIKeyFTXJHACVYVAJNN-UHFFFAOYSA-N
XLogP1.30
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(quinolin-4-ylmethylsulfanyl)propanoic acid
CID 79235628
quinolin-4-ylmethyl hydrogen carbonate
CID 154246402
4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid
CID 170256566
2-[2-methylpropyl(quinolin-4-ylmethyl)amino]acetic acid
CID 65063950
2-[prop-2-ynyl(quinolin-4-ylmethyl)amino]acetic acid
CID 79284539
3-(3-quinolin-4-ylpropanoylamino)propanoic acid
CID 119351290
1-quinolin-4-ylbutan-2-one
CID 15695851
3-quinolin-5-ylpropanoic acid
CID 81224223
7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid
CID 15667429
3-[methyl(quinolin-4-ylmethyl)amino]propanimidamide
CID 79234905
3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91765299
N-methyl-2-pyrrol-1-yl-N-(quinolin-4-ylmethyl)propanamide
CID 56863740

Frequently Asked Questions

What is the IUPAC name of 4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid (CID 174299546) is 4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid is NN(Cc1ccnc2ccccc12)C(=O)CCC(=O)O.
What is the InChIKey of 4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid?
The InChIKey is FTXJHACVYVAJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c15-17(13(18)5-6-14(19)20)9-10-7-8-16-12-4-2-1-3-11(10)12/h1-4,7-8H,5-6,9,15H2,(H,19,20).
What are the key properties of 4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid?
4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 174299546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).