3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid

C13H19N3O3 — CID 4544659

IUPAC3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)NCc1cccnc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-3-9(2)11(12(17)18)16-13(19)15-8-10-5-4-6-14-7-10/h4-7,9,11H,3,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyGJDKFTWIKPZRQA-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.38
Rot. Bonds6

About 3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid

3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 4544659) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
PubChem CID4544659
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
SMILESCCC(C)C(NC(=O)NCc1cccnc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-3-9(2)11(12(17)18)16-13(19)15-8-10-5-4-6-14-7-10/h4-7,9,11H,3,8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyGJDKFTWIKPZRQA-UHFFFAOYSA-N
XLogP1.38
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61200194
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid
CID 61198650
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 104941438
2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65218846
(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
CID 7177499
3-methyl-2-(pyridin-2-ylmethylcarbamoylamino)pentanoic acid
CID 3373459
4-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61229303
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
1-[(1R)-1-(4-chlorophenyl)propyl]-3-(pyridin-3-ylmethyl)urea
CID 30259728
1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea
CID 95337146

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid (CID 4544659) is 3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid is CCC(C)C(NC(=O)NCc1cccnc1)C(=O)O.
What is the InChIKey of 3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is GJDKFTWIKPZRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-9(2)11(12(17)18)16-13(19)15-8-10-5-4-6-14-7-10/h4-7,9,11H,3,8H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid?
3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 4544659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).