2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid

C13H15F4N3O5 — CID 122079511

IUPAC2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc(OCC(F)(F)C(F)F)nc1)C(=O)O
InChIInChI=1S/C13H15F4N3O5/c1-12(24,10(21)22)5-19-11(23)20-7-2-3-8(18-4-7)25-6-13(16,17)9(14)15/h2-4,9,24H,5-6H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyZOVBMCHXDWYMFU-UHFFFAOYSA-N
MW369.27 g/mol
LogP1.32
Rot. Bonds8

About 2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid

2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 122079511) has the molecular formula C13H15F4N3O5 and a molecular weight of 369.27 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid
PubChem CID122079511
Molecular FormulaC13H15F4N3O5
Molecular Weight369.27 g/mol
Exact Mass369.09
IUPAC Name2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc(OCC(F)(F)C(F)F)nc1)C(=O)O
InChIInChI=1S/C13H15F4N3O5/c1-12(24,10(21)22)5-19-11(23)20-7-2-3-8(18-4-7)25-6-13(16,17)9(14)15/h2-4,9,24H,5-6H2,1H3,(H,21,22)(H2,19,20,23)
InChIKeyZOVBMCHXDWYMFU-UHFFFAOYSA-N
XLogP1.32
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

3-[(6-butoxy-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122090495
2-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120977260
2-[5-(2,2,3,3-tetrafluoropropylcarbamoylamino)-2-pyridinyl]acetic acid
CID 106295042
2-amino-2-(4-methylphenyl)-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]acetamide
CID 120670168
2-ethyl-5-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoyl]furan-3-carboxylic acid
CID 120822574
(2R)-N-carbamoyl-2-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]propanamide
CID 95322424
2-hydroxy-2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 66174047
tert-butyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 65142733
3-[(5-fluoro-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 114254271
2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide
CID 56801791
2-hydroxy-2-methyl-3-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 66174903
3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122089193

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid (CID 122079511) is 2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid is CC(O)(CNC(=O)Nc1ccc(OCC(F)(F)C(F)F)nc1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid?
The InChIKey is ZOVBMCHXDWYMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N3O5/c1-12(24,10(21)22)5-19-11(23)20-7-2-3-8(18-4-7)25-6-13(16,17)9(14)15/h2-4,9,24H,5-6H2,1H3,(H,21,22)(H2,19,20,23).
What are the key properties of 2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid?
2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 369.27 g/mol, XLogP of 1.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122079511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).