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

C12H16N2O3 — CID 115186030

IUPAC2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)Cc1cccnc1
InChIInChI=1S/C12H16N2O3/c1-3-10(12(16)17)11(15)14(2)8-9-5-4-6-13-7-9/h4-7,10H,3,8H2,1-2H3,(H,16,17)
InChIKeyMYEUGTCYCJAZRT-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.15
Rot. Bonds5

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

2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid (PubChem CID 115186030) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
PubChem CID115186030
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)Cc1cccnc1
InChIInChI=1S/C12H16N2O3/c1-3-10(12(16)17)11(15)14(2)8-9-5-4-6-13-7-9/h4-7,10H,3,8H2,1-2H3,(H,16,17)
InChIKeyMYEUGTCYCJAZRT-UHFFFAOYSA-N
XLogP1.15
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.15
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

(2S,3S)-2-amino-N,3-dimethyl-N-(pyridin-3-ylmethyl)pentanamide
CID 61155588
2-amino-N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 43563682
3-amino-2-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 115180694
3-chloro-N,2-dimethyl-N-(pyridin-3-ylmethyl)propanamide
CID 62729041
3-amino-N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)propanamide;dihydrochloride
CID 119958250
2-amino-N-methyl-N-(pyridin-3-ylmethyl)butanediamide
CID 54928060
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
N,3-dimethyl-2-[(2-phenylacetyl)amino]-N-(pyridin-3-ylmethyl)butanamide
CID 78770706
3-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 63067935
4-[cyclopropyl(pyridin-3-ylmethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497568
methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate
CID 115188075
(2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 99970741

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid?
The IUPAC name of 2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid (CID 115186030) is 2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid.
What is the SMILES notation for 2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid?
The canonical SMILES for 2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid is CCC(C(=O)O)C(=O)N(C)Cc1cccnc1.
What is the InChIKey of 2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid?
The InChIKey is MYEUGTCYCJAZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-10(12(16)17)11(15)14(2)8-9-5-4-6-13-7-9/h4-7,10H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid?
2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid is sourced from PubChem (CID 115186030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).