3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid

C22H31N3O4 — CID 24873465

IUPAC3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid
SMILESCCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N(CCCCN)C1=O
InChIInChI=1S/C22H31N3O4/c1-3-12-25(19(26)15-20(27)28)21-16(2)14-18(17-9-5-4-6-10-17)24(22(21)29)13-8-7-11-23/h4-6,9-10,18H,3,7-8,11-15,23H2,1-2H3,(H,27,28)
InChIKeyLFJKKQPLVRUFPC-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.69
Rot. Bonds10

About 3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid

3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid (PubChem CID 24873465) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid
PubChem CID24873465
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid
SMILESCCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N(CCCCN)C1=O
InChIInChI=1S/C22H31N3O4/c1-3-12-25(19(26)15-20(27)28)21-16(2)14-18(17-9-5-4-6-10-17)24(22(21)29)13-8-7-11-23/h4-6,9-10,18H,3,7-8,11-15,23H2,1-2H3,(H,27,28)
InChIKeyLFJKKQPLVRUFPC-UHFFFAOYSA-N
XLogP2.69
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid
CID 121269752
2-({1-[(4-Aminophenyl)methyl]-4-methyl-2-oxo-6-phenyl-1,2,5,6-tetrahydropyridin-3-yl}(propyl)carbamoyl)acetic acid
CID 44436713
2-{[(6S)-1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-2-oxo-6-phenyl-1,2,5,6-tetrahydropyridin-3-yl](propyl)carbamoyl}acetic acid
CID 44436717
3-[[1-[(1S)-1-(4-aminophenyl)ethyl]-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid
CID 73349139
2-[(1-Benzyl-4-hydroxy-5,6-dimethyl-2-oxopyridine-3-carbonyl)amino]acetic acid
CID 54749083
2-[[4-Hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176811
beta-Alanine, N-(2-(benzoylamino)-3-methyl-1-oxo-2-butenyl)-
CID 2249983
beta-Alanine, N-(2-(acetylamino)-1-oxo-3-phenyl-2-propenyl)-
CID 6449054
3-(Benzyl(methyl)amino)-2-(((tert-butoxy)carbonyl)amino)propanoic acid
CID 14291858
3-(3-(3-amino-N-propylpropanamido)-4-methyl-2-oxo-6-phenyl-5,6-dihydropyridin-1(2H)-yl)propanoic acid
CID 44436701
3-(3-(6-amino-N-propylhexanamido)-4-methyl-2-oxo-6-phenyl-5,6-dihydropyridin-1(2H)-yl)propanoic acid
CID 44436703
3-((1-(4-Carbamimidoylbenzyl)-4-methyl-2-oxo-6-phenyl-1,2,5,6-tetrahydropyridin-3-yl)(propyl)amino)-3-oxopropanoic acid
CID 44436709

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid (CID 24873465) is 3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid is CCCN(C(=O)CC(=O)O)C1=C(C)CC(c2ccccc2)N(CCCCN)C1=O.
What is the InChIKey of 3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid?
The InChIKey is LFJKKQPLVRUFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-3-12-25(19(26)15-20(27)28)21-16(2)14-18(17-9-5-4-6-10-17)24(22(21)29)13-8-7-11-23/h4-6,9-10,18H,3,7-8,11-15,23H2,1-2H3,(H,27,28).
What are the key properties of 3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid?
3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid has a molecular weight of 401.51 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-aminobutyl)-4-methyl-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-propylamino]-3-oxopropanoic acid is sourced from PubChem (CID 24873465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).