2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C14H20BrFN2O3 — CID 175324829

IUPAC2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OCC(C)(NCc1ccnc(Br)c1F)C(=O)O
InChIInChI=1S/C14H20BrFN2O3/c1-13(2,3)21-8-14(4,12(19)20)18-7-9-5-6-17-11(15)10(9)16/h5-6,18H,7-8H2,1-4H3,(H,19,20)
InChIKeyPDXITLDGEPCPSN-UHFFFAOYSA-N
MW363.23 g/mol
LogP2.73
Rot. Bonds6

About 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid

2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 175324829) has the molecular formula C14H20BrFN2O3 and a molecular weight of 363.23 g/mol. Its IUPAC name is 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID175324829
Molecular FormulaC14H20BrFN2O3
Molecular Weight363.23 g/mol
Exact Mass362.06
IUPAC Name2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OCC(C)(NCc1ccnc(Br)c1F)C(=O)O
InChIInChI=1S/C14H20BrFN2O3/c1-13(2,3)21-8-14(4,12(19)20)18-7-9-5-6-17-11(15)10(9)16/h5-6,18H,7-8H2,1-4H3,(H,19,20)
InChIKeyPDXITLDGEPCPSN-UHFFFAOYSA-N
XLogP2.73
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid with MolForge

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Related Compounds

methyl 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]benzoate
CID 166066421
2-bromo-4-ethyl-3-fluoropyridine
CID 130138685
tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
CID 118295548
2-methyl-2-(quinolin-4-ylmethylamino)butanoic acid
CID 79791371
2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid
CID 78971162
2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 114489048
3-methoxy-2-methyl-2-(1,3-thiazol-2-ylmethylamino)propanoic acid
CID 115000886
tert-butyl (2R)-2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 166066423
2-methyl-2-(quinolin-8-ylmethylamino)pentanoic acid
CID 43619541
3-methoxy-2-methyl-2-(pyridin-3-ylmethylamino)propanoic acid
CID 82239881
N-(2-bromo-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103943345
2-[[4-[(tert-butylamino)methyl]-3-fluoro-2-pyridinyl]amino]-N-propylacetamide
CID 105384966

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 175324829) is 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OCC(C)(NCc1ccnc(Br)c1F)C(=O)O.
What is the InChIKey of 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is PDXITLDGEPCPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O3/c1-13(2,3)21-8-14(4,12(19)20)18-7-9-5-6-17-11(15)10(9)16/h5-6,18H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 363.23 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-fluoro-4-pyridinyl)methylamino]-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 175324829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).