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

C12H14F2N2O4 — CID 67330500

IUPAC2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid
SMILESNC(CCNC(=O)c1cccc(OC(F)F)c1)C(=O)O
InChIInChI=1S/C12H14F2N2O4/c13-12(14)20-8-3-1-2-7(6-8)10(17)16-5-4-9(15)11(18)19/h1-3,6,9,12H,4-5,15H2,(H,16,17)(H,18,19)
InChIKeyGKGDLAVEYJRMHH-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.82
Rot. Bonds7

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

2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid (PubChem CID 67330500) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid
PubChem CID67330500
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid
SMILESNC(CCNC(=O)c1cccc(OC(F)F)c1)C(=O)O
InChIInChI=1S/C12H14F2N2O4/c13-12(14)20-8-3-1-2-7(6-8)10(17)16-5-4-9(15)11(18)19/h1-3,6,9,12H,4-5,15H2,(H,16,17)(H,18,19)
InChIKeyGKGDLAVEYJRMHH-UHFFFAOYSA-N
XLogP0.82
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(difluoromethoxy)benzoyl]amino]-2-hydroxybutanoic acid
CID 107832660
N-(3-chloro-4-methoxybutyl)-3-(difluoromethoxy)benzamide
CID 106243639
N-(5-chloropentyl)-3-(difluoromethoxy)benzamide
CID 107321329
N-(3,3-difluoro-2-hydroxypropyl)-3-(difluoromethoxy)benzamide
CID 103769717
N-(3-amino-2,2-difluoropropyl)-3-(difluoromethoxy)benzamide
CID 114383418
N-(3-butoxypropyl)-3-(difluoromethoxy)benzamide
CID 78785705
N-[3-(cyclopropylamino)propyl]-3-(difluoromethoxy)benzamide
CID 43596336
3-(difluoromethoxy)-N-(2,2-dimethoxyethyl)benzamide
CID 60653229
3-(difluoromethoxy)-N-(2,3-dihydroxypropyl)benzamide
CID 66175780
3-(difluoromethoxy)-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 51160991
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide
CID 114316820

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid?
The IUPAC name of 2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid (CID 67330500) is 2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid?
The canonical SMILES for 2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid is NC(CCNC(=O)c1cccc(OC(F)F)c1)C(=O)O.
What is the InChIKey of 2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid?
The InChIKey is GKGDLAVEYJRMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c13-12(14)20-8-3-1-2-7(6-8)10(17)16-5-4-9(15)11(18)19/h1-3,6,9,12H,4-5,15H2,(H,16,17)(H,18,19).
What are the key properties of 2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid?
2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid has a molecular weight of 288.25 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[3-(difluoromethoxy)benzoyl]amino]butanoic acid is sourced from PubChem (CID 67330500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).