4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid

C12H13F2NO5 — CID 107832660

IUPAC4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H13F2NO5/c13-12(14)20-8-3-1-2-7(6-8)10(17)15-5-4-9(16)11(18)19/h1-3,6,9,12,16H,4-5H2,(H,15,17)(H,18,19)
InChIKeyPLYSVZFGMZLIRJ-UHFFFAOYSA-N
MW289.23 g/mol
LogP0.85
Rot. Bonds7

About 4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid

4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107832660) has the molecular formula C12H13F2NO5 and a molecular weight of 289.23 g/mol. Its IUPAC name is 4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid
PubChem CID107832660
Molecular FormulaC12H13F2NO5
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC Name4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H13F2NO5/c13-12(14)20-8-3-1-2-7(6-8)10(17)15-5-4-9(16)11(18)19/h1-3,6,9,12,16H,4-5H2,(H,15,17)(H,18,19)
InChIKeyPLYSVZFGMZLIRJ-UHFFFAOYSA-N
XLogP0.85
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid
CID 67330500
N-(3-chloro-4-methoxybutyl)-3-(difluoromethoxy)benzamide
CID 106243639
N-(5-chloropentyl)-3-(difluoromethoxy)benzamide
CID 107321329
(2S)-4-[(3-cyanobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006574
N-(3,3-difluoro-2-hydroxypropyl)-3-(difluoromethoxy)benzamide
CID 103769717
3-(difluoromethoxy)-N-(2,3-dihydroxypropyl)benzamide
CID 66175780
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585
4-[(3,5-dimethoxybenzoyl)amino]-2-hydroxybutanoic acid
CID 107832382
N-[3-(cyclopropylamino)propyl]-3-(difluoromethoxy)benzamide
CID 43596336
N-(3-butoxypropyl)-3-(difluoromethoxy)benzamide
CID 78785705
3-(difluoromethoxy)-N-(2,2-dimethoxyethyl)benzamide
CID 60653229
3-(difluoromethoxy)-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 51160991

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid (CID 107832660) is 4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)c1cccc(OC(F)F)c1.
What is the InChIKey of 4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is PLYSVZFGMZLIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5/c13-12(14)20-8-3-1-2-7(6-8)10(17)15-5-4-9(16)11(18)19/h1-3,6,9,12,16H,4-5H2,(H,15,17)(H,18,19).
What are the key properties of 4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid?
4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 289.23 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107832660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).