2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid

C17H18Cl2FN3O4 — CID 20732431

IUPAC2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NCC(N)C(=O)O)c2Cl)ccc1O
InChIInChI=1S/C17H18Cl2FN3O4/c1-7(2)9-5-8(3-4-11(9)24)27-14-12(18)15(20)23-16(13(14)19)22-6-10(21)17(25)26/h3-5,7,10,24H,6,21H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyXHXNICSTAUFXMN-UHFFFAOYSA-N
MW418.25 g/mol
LogP3.97
Rot. Bonds7

About 2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid

2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid (PubChem CID 20732431) has the molecular formula C17H18Cl2FN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is 2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid
PubChem CID20732431
Molecular FormulaC17H18Cl2FN3O4
Molecular Weight418.25 g/mol
Exact Mass417.07
IUPAC Name2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NCC(N)C(=O)O)c2Cl)ccc1O
InChIInChI=1S/C17H18Cl2FN3O4/c1-7(2)9-5-8(3-4-11(9)24)27-14-12(18)15(20)23-16(13(14)19)22-6-10(21)17(25)26/h3-5,7,10,24H,6,21H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyXHXNICSTAUFXMN-UHFFFAOYSA-N
XLogP3.97
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid (CID 20732431) is 2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid is CC(C)c1cc(Oc2c(Cl)c(F)nc(NCC(N)C(=O)O)c2Cl)ccc1O.
What is the InChIKey of 2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid?
The InChIKey is XHXNICSTAUFXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FN3O4/c1-7(2)9-5-8(3-4-11(9)24)27-14-12(18)15(20)23-16(13(14)19)22-6-10(21)17(25)26/h3-5,7,10,24H,6,21H2,1-2H3,(H,22,23)(H,25,26).
What are the key properties of 2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid?
2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid has a molecular weight of 418.25 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 20732431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).