4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid

C12H17N3O3 — CID 6852100

IUPAC4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid
SMILESCCCNC(CC(=O)Nc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-5-14-10(12(17)18)7-11(16)15-9-4-3-6-13-8-9/h3-4,6,8,10,14H,2,5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyUUYLKEREVPZAPT-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.86
Rot. Bonds7

About 4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid

4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid (PubChem CID 6852100) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid
PubChem CID6852100
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid
SMILESCCCNC(CC(=O)Nc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-5-14-10(12(17)18)7-11(16)15-9-4-3-6-13-8-9/h3-4,6,8,10,14H,2,5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyUUYLKEREVPZAPT-UHFFFAOYSA-N
XLogP0.86
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592478
4-(naphthalen-2-ylamino)-4-oxo-2-(propylamino)butanoic acid
CID 18886290
3-methyl-N-pyridin-3-ylpentanamide
CID 142960765
2-(dimethylamino)-4-oxo-4-(pyridin-3-ylamino)butanoic acid
CID 44993995
(3R)-3-methyl-5-oxo-5-(pyridin-3-ylamino)pentanoic acid
CID 7316708
2-(pyridin-3-ylamino)butanoic acid
CID 90735092
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 51400028
3-methyl-N-pyridin-3-ylpentanamide;molecular hydrogen
CID 166133137
(2S)-4-oxo-2-phenyl-4-(pyridin-3-ylamino)butanoic acid
CID 851940
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid?
The IUPAC name of 4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid (CID 6852100) is 4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid.
What is the SMILES notation for 4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid?
The canonical SMILES for 4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid is CCCNC(CC(=O)Nc1cccnc1)C(=O)O.
What is the InChIKey of 4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid?
The InChIKey is UUYLKEREVPZAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-5-14-10(12(17)18)7-11(16)15-9-4-3-6-13-8-9/h3-4,6,8,10,14H,2,5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid?
4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid is sourced from PubChem (CID 6852100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).