3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid

C12H16N2O5 — CID 110486969

IUPAC3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid
SMILESO=C(CCCOc1cccnc1)NC(CO)C(=O)O
InChIInChI=1S/C12H16N2O5/c15-8-10(12(17)18)14-11(16)4-2-6-19-9-3-1-5-13-7-9/h1,3,5,7,10,15H,2,4,6,8H2,(H,14,16)(H,17,18)
InChIKeyADUMDPBSBGWAOP-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.20
Rot. Bonds8

About 3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid

3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid (PubChem CID 110486969) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid
PubChem CID110486969
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid
SMILESO=C(CCCOc1cccnc1)NC(CO)C(=O)O
InChIInChI=1S/C12H16N2O5/c15-8-10(12(17)18)14-11(16)4-2-6-19-9-3-1-5-13-7-9/h1,3,5,7,10,15H,2,4,6,8H2,(H,14,16)(H,17,18)
InChIKeyADUMDPBSBGWAOP-UHFFFAOYSA-N
XLogP-0.20
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-pyridin-3-yloxypropanoylamino)propanoic acid
CID 110837106
(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid
CID 61153383
N-(2-hydroxyphenyl)-4-pyridin-3-yloxybutanamide
CID 110487034
N-(3-hydroxyphenyl)-4-pyridin-3-yloxybutanamide
CID 110487035
3-hydroxy-2-(3-pyridin-2-ylpropanoylamino)propanoic acid
CID 114289566
(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid
CID 80750784
4-(4-methoxyphenoxy)-N-(1-pyridin-3-ylethyl)butanamide
CID 51193160
N,N-dimethyl-4-pyridin-3-yloxybutanamide
CID 110486958
(2R)-4-hydroxy-2-[(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 107823734
3-(3-pyridin-3-yloxypropanoylamino)propanoic acid
CID 110837112
3-(3-phenoxypropoxy)pyridine
CID 86195847
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid
CID 87378706

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid?
The IUPAC name of 3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid (CID 110486969) is 3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid?
The canonical SMILES for 3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid is O=C(CCCOc1cccnc1)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid?
The InChIKey is ADUMDPBSBGWAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c15-8-10(12(17)18)14-11(16)4-2-6-19-9-3-1-5-13-7-9/h1,3,5,7,10,15H,2,4,6,8H2,(H,14,16)(H,17,18).
What are the key properties of 3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid?
3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid has a molecular weight of 268.27 g/mol, XLogP of -0.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid is sourced from PubChem (CID 110486969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).