3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid

C12H16N2O4 — CID 113269883

IUPAC3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid
SMILESCC(O)C(NC(=O)CCc1ccncc1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(15)11(12(17)18)14-10(16)3-2-9-4-6-13-7-5-9/h4-8,11,15H,2-3H2,1H3,(H,14,16)(H,17,18)
InChIKeyNDOPFNHIDDLQJO-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.04
Rot. Bonds6

About 3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid

3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid (PubChem CID 113269883) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid
PubChem CID113269883
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid
SMILESCC(O)C(NC(=O)CCc1ccncc1)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(15)11(12(17)18)14-10(16)3-2-9-4-6-13-7-5-9/h4-8,11,15H,2-3H2,1H3,(H,14,16)(H,17,18)
InChIKeyNDOPFNHIDDLQJO-UHFFFAOYSA-N
XLogP-0.04
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid
CID 104965265
(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 104965164
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
3-hydroxy-2-[(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 55100610
3-methyl-2-(2-pyridin-4-ylethylamino)butanoic acid
CID 60890928
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6-pyridin-4-ylhexanoic acid
CID 122585936
3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 43235600
2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid
CID 43353591
N-[2-(2-hydroxypropylamino)ethyl]-3-pyridin-4-ylpropanamide
CID 104593486
3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43238728
3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid
CID 119169867

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid (CID 113269883) is 3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid is CC(O)C(NC(=O)CCc1ccncc1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid?
The InChIKey is NDOPFNHIDDLQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(15)11(12(17)18)14-10(16)3-2-9-4-6-13-7-5-9/h4-8,11,15H,2-3H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid?
3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 113269883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).