3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid

C9H11ClN2O3 — CID 84694007

IUPAC3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccnc(Cl)c1C(CN)C(=O)O
InChIInChI=1S/C9H11ClN2O3/c1-15-6-2-3-12-8(10)7(6)5(4-11)9(13)14/h2-3,5H,4,11H2,1H3,(H,13,14)
InChIKeyFEDIVNDGOGPSSH-UHFFFAOYSA-N
MW230.65 g/mol
LogP0.87
Rot. Bonds4

About 3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid

3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid (PubChem CID 84694007) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is 3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid
PubChem CID84694007
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccnc(Cl)c1C(CN)C(=O)O
InChIInChI=1S/C9H11ClN2O3/c1-15-6-2-3-12-8(10)7(6)5(4-11)9(13)14/h2-3,5H,4,11H2,1H3,(H,13,14)
InChIKeyFEDIVNDGOGPSSH-UHFFFAOYSA-N
XLogP0.87
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid?
The IUPAC name of 3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid (CID 84694007) is 3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid is COc1ccnc(Cl)c1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid?
The InChIKey is FEDIVNDGOGPSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3/c1-15-6-2-3-12-8(10)7(6)5(4-11)9(13)14/h2-3,5H,4,11H2,1H3,(H,13,14).
What are the key properties of 3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid?
3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid has a molecular weight of 230.65 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-chloro-4-methoxy-3-pyridinyl)propanoic acid is sourced from PubChem (CID 84694007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).