3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid

C11H14N2O3 — CID 90795967

IUPAC3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(O)c1cc(C=CC(=O)O)cnc1N
InChIInChI=1S/C11H14N2O3/c1-2-9(14)8-5-7(3-4-10(15)16)6-13-11(8)12/h3-6,9,14H,2H2,1H3,(H2,12,13)(H,15,16)
InChIKeyPZCSTGCFBXWJTC-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.21
Rot. Bonds4

About 3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid

3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 90795967) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID90795967
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(O)c1cc(C=CC(=O)O)cnc1N
InChIInChI=1S/C11H14N2O3/c1-2-9(14)8-5-7(3-4-10(15)16)6-13-11(8)12/h3-6,9,14H,2H2,1H3,(H2,12,13)(H,15,16)
InChIKeyPZCSTGCFBXWJTC-UHFFFAOYSA-N
XLogP1.21
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid (CID 90795967) is 3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid is CCC(O)c1cc(C=CC(=O)O)cnc1N.
What is the InChIKey of 3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is PZCSTGCFBXWJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-2-9(14)8-5-7(3-4-10(15)16)6-13-11(8)12/h3-6,9,14H,2H2,1H3,(H2,12,13)(H,15,16).
What are the key properties of 3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid?
3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(1-hydroxypropyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 90795967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).