4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid

C12H17N3O3 — CID 61187819

IUPAC4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)Nc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(2)6-10(11(16)17)15-12(18)14-9-4-3-5-13-7-9/h3-5,7-8,10H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyREEYBEAGEBWVAP-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.70
Rot. Bonds5

About 4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid

4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid (PubChem CID 61187819) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
PubChem CID61187819
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)Nc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(2)6-10(11(16)17)15-12(18)14-9-4-3-5-13-7-9/h3-5,7-8,10H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyREEYBEAGEBWVAP-UHFFFAOYSA-N
XLogP1.70
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
CID 81086092
(2S)-2-[(5-bromo-3-pyridinyl)carbamoylamino]-4-methylpentanoic acid
CID 114222532
(2R)-2-[(3-ethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976235
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112
2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 108865131
4-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid
CID 61209823
1-(1-methoxypropan-2-yl)-3-pyridin-3-ylurea
CID 51264614
1-(7-methyloctan-3-yl)-3-pyridin-3-ylurea
CID 167246935
1-benzhydryl-3-pyridin-3-ylurea
CID 108864958
2-(pyridin-3-ylamino)butanoic acid
CID 90735092

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid (CID 61187819) is 4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid is CC(C)CC(NC(=O)Nc1cccnc1)C(=O)O.
What is the InChIKey of 4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid?
The InChIKey is REEYBEAGEBWVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(2)6-10(11(16)17)15-12(18)14-9-4-3-5-13-7-9/h3-5,7-8,10H,6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid?
4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 61187819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).