3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid

C13H18N2O3 — CID 115186252

IUPAC3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid
SMILESCC(C)C(C(=O)O)C(=O)N(C)Cc1ccccn1
InChIInChI=1S/C13H18N2O3/c1-9(2)11(13(17)18)12(16)15(3)8-10-6-4-5-7-14-10/h4-7,9,11H,8H2,1-3H3,(H,17,18)
InChIKeyHCMFOMAYDYRWFL-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.40
Rot. Bonds5

About 3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid

3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid (PubChem CID 115186252) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid
PubChem CID115186252
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid
SMILESCC(C)C(C(=O)O)C(=O)N(C)Cc1ccccn1
InChIInChI=1S/C13H18N2O3/c1-9(2)11(13(17)18)12(16)15(3)8-10-6-4-5-7-14-10/h4-7,9,11H,8H2,1-3H3,(H,17,18)
InChIKeyHCMFOMAYDYRWFL-UHFFFAOYSA-N
XLogP1.40
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-methyl-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 43565135
3-amino-N,2-dimethyl-3-phenyl-N-(pyridin-2-ylmethyl)propanamide;dihydrochloride
CID 119958567
(2S)-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 78967862
3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65223176
2-methyl-3-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 55105026
2-[bis(pyridin-2-ylmethyl)amino]propanoic acid;manganese(2+);hydrochloride
CID 25264863
(2S)-2-[bis(pyridin-2-ylmethyl)amino]-N,N-bis(pyridin-2-ylmethyl)propanamide
CID 102088447
2-(aminomethyl)-N,4,4-trimethyl-N-(pyridin-2-ylmethyl)pentanamide
CID 107471201
(2S)-2-(3-acetylphenoxy)-N-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 95040643
N'-methyl-N'-(pyridin-2-ylmethyl)oxamide
CID 115192026
N-ethyl-3-methyl-N-(pyridin-2-ylmethyl)-2-sulfanylbutanamide
CID 107032618
2-hydroxy-N,2-dimethyl-N-(pyridin-2-ylmethyl)propanamide
CID 104936654

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid (CID 115186252) is 3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid is CC(C)C(C(=O)O)C(=O)N(C)Cc1ccccn1.
What is the InChIKey of 3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid?
The InChIKey is HCMFOMAYDYRWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)11(13(17)18)12(16)15(3)8-10-6-4-5-7-14-10/h4-7,9,11H,8H2,1-3H3,(H,17,18).
What are the key properties of 3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid?
3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid is sourced from PubChem (CID 115186252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).