2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid

C13H19N3O3 — CID 115189572

IUPAC2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)NCC(C)(C)c1ccncc1
InChIInChI=1S/C13H19N3O3/c1-13(2,9-4-6-15-7-5-9)8-16-11(17)10(14-3)12(18)19/h4-7,10,14H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyXTNBKOUEGRVPTN-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.15
Rot. Bonds6

About 2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid

2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid (PubChem CID 115189572) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid
PubChem CID115189572
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)NCC(C)(C)c1ccncc1
InChIInChI=1S/C13H19N3O3/c1-13(2,9-4-6-15-7-5-9)8-16-11(17)10(14-3)12(18)19/h4-7,10,14H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyXTNBKOUEGRVPTN-UHFFFAOYSA-N
XLogP0.15
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-N-(2-methyl-2-pyridin-4-ylpropyl)butanamide
CID 115186798
3-methyl-4-[(2-methyl-2-pyridin-4-ylpropyl)amino]-4-oxobutanoic acid
CID 115164730
N-(2-methyl-2-pyridin-4-ylpropyl)-2-oxopropanamide
CID 115176145
2-chloro-N-(2-methyl-2-pyridin-4-ylpropyl)acetamide
CID 115162284
3-amino-N-(2-methyl-2-pyridin-4-ylpropyl)butanamide
CID 115154468
2-methyl-2-[(2-methyl-2-pyridin-4-ylpropyl)amino]propanoic acid
CID 115128210
(2R)-4,4,6-trimethyl-2-(methylamino)-6-pyridin-4-ylheptan-3-one
CID 129101791
4-amino-4-methyl-N-(2-methyl-2-pyridin-4-ylpropyl)pentanamide
CID 115157653
2,4-dihydroxy-N-(2-methyl-2-pyridin-4-ylpropyl)benzamide
CID 75484225
3-methyl-4-[(2-methyl-2-pyridin-4-ylpropyl)amino]butanoic acid
CID 115220167
N-(2-methyl-2-pyridin-4-ylpropyl)piperidine-4-carboxamide
CID 115160070
2-methyl-N-propan-2-yl-2-pyridin-4-ylpropan-1-amine
CID 80525312

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid?
The IUPAC name of 2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid (CID 115189572) is 2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid is CNC(C(=O)O)C(=O)NCC(C)(C)c1ccncc1.
What is the InChIKey of 2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid?
The InChIKey is XTNBKOUEGRVPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,9-4-6-15-7-5-9)8-16-11(17)10(14-3)12(18)19/h4-7,10,14H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid?
2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 115189572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).