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

C13H19N3O3 — CID 114701398

IUPAC2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
SMILESCc1cnccc1CNC(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-8-6-14-5-4-11(8)7-15-13(19)16-10(3)9(2)12(17)18/h4-6,9-10H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyHKZBAHAOCWVFRN-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.30
Rot. Bonds5

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

2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid (PubChem CID 114701398) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
PubChem CID114701398
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
SMILESCc1cnccc1CNC(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-8-6-14-5-4-11(8)7-15-13(19)16-10(3)9(2)12(17)18/h4-6,9-10H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyHKZBAHAOCWVFRN-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

3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701387
(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 104941438
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
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
2-[1-[(3-methyl-4-pyridinyl)methylcarbamoyl]azetidin-3-yl]propanoic acid
CID 114701386
2-methyl-3-(3-methyl-4-pyridinyl)propanoic acid
CID 115008773

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid (CID 114701398) is 2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid is Cc1cnccc1CNC(=O)NC(C)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid?
The InChIKey is HKZBAHAOCWVFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8-6-14-5-4-11(8)7-15-13(19)16-10(3)9(2)12(17)18/h4-6,9-10H,7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid?
2-methyl-3-[(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 2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114701398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).