2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid

C11H15N3O3 — CID 115181125

IUPAC2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1ccncc1)C(=O)CC(N)C(=O)O
InChIInChI=1S/C11H15N3O3/c1-14(7-8-2-4-13-5-3-8)10(15)6-9(12)11(16)17/h2-5,9H,6-7,12H2,1H3,(H,16,17)
InChIKeyPCUXZAHIXBVFGW-UHFFFAOYSA-N
MW237.26 g/mol
LogP-0.16
Rot. Bonds5

About 2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid

2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid (PubChem CID 115181125) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
PubChem CID115181125
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1ccncc1)C(=O)CC(N)C(=O)O
InChIInChI=1S/C11H15N3O3/c1-14(7-8-2-4-13-5-3-8)10(15)6-9(12)11(16)17/h2-5,9H,6-7,12H2,1H3,(H,16,17)
InChIKeyPCUXZAHIXBVFGW-UHFFFAOYSA-N
XLogP-0.16
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181103
3-(aminomethyl)-N-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 81070672
2-amino-N-methyl-N-(pyridin-4-ylmethyl)butanediamide
CID 54928061
2-amino-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181119
3-(ethylamino)-N-methyl-N-(pyridin-4-ylmethyl)butanamide
CID 55122842
2-amino-3-methoxy-N-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 81080970
N-methyl-2-(methylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 43564524
(2S)-2-amino-5-[benzyl(methyl)amino]-5-oxopentanoic acid;hydrochloride
CID 166748454
2-(2-aminoethoxy)-N-methyl-N-(pyridin-4-ylmethyl)acetamide
CID 79473191
2,2-diethyl-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
CID 43564268
(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225
2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385226

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid (CID 115181125) is 2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid is CN(Cc1ccncc1)C(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid?
The InChIKey is PCUXZAHIXBVFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-14(7-8-2-4-13-5-3-8)10(15)6-9(12)11(16)17/h2-5,9H,6-7,12H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid?
2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid has a molecular weight of 237.26 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115181125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).