3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid

C13H19N3O3 — CID 114701387

IUPAC3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
SMILESCc1cnccc1CNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C13H19N3O3/c1-8(2)11(12(17)18)16-13(19)15-7-10-4-5-14-6-9(10)3/h4-6,8,11H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyOXKLTDQFBHWTOA-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.30
Rot. Bonds5

About 3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid

3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid (PubChem CID 114701387) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
PubChem CID114701387
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
SMILESCc1cnccc1CNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C13H19N3O3/c1-8(2)11(12(17)18)16-13(19)15-7-10-4-5-14-6-9(10)3/h4-6,8,11H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyOXKLTDQFBHWTOA-UHFFFAOYSA-N
XLogP1.30
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 104941438
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701398
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]propanoic acid
CID 114701374
(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104941436
2-methyl-3-[(3-methyl-4-pyridinyl)methylamino]propanoic acid
CID 114699734
(2R)-3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 79010063
3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55139744
2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid
CID 114701433
4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 114957104
4-hydroxy-N-[(3-methyl-4-pyridinyl)methyl]pentanamide
CID 114701979
5-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 114701436
2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid
CID 114957107

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid (CID 114701387) is 3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid is Cc1cnccc1CNC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid?
The InChIKey is OXKLTDQFBHWTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8(2)11(12(17)18)16-13(19)15-7-10-4-5-14-6-9(10)3/h4-6,8,11H,7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid?
3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114701387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).