2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid

C13H18FN3O3 — CID 123962801

IUPAC2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid
SMILESCN(Cc1ccc(C(N)=NO)cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C13H18FN3O3/c1-13(2,12(18)19)17(3)7-9-5-4-8(6-10(9)14)11(15)16-20/h4-6,20H,7H2,1-3H3,(H2,15,16)(H,18,19)
InChIKeyLFSJAJMLNRCSSN-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.22
Rot. Bonds5

About 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid

2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid (PubChem CID 123962801) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid
PubChem CID123962801
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid
SMILESCN(Cc1ccc(C(N)=NO)cc1F)C(C)(C)C(=O)O
InChIInChI=1S/C13H18FN3O3/c1-13(2,12(18)19)17(3)7-9-5-4-8(6-10(9)14)11(15)16-20/h4-6,20H,7H2,1-3H3,(H2,15,16)(H,18,19)
InChIKeyLFSJAJMLNRCSSN-UHFFFAOYSA-N
XLogP1.22
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate
CID 58066204
tert-butyl 2-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate
CID 58066214
tert-butyl 2-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 58066237
tert-butyl 2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate
CID 58066252
tert-butyl 2-[[3,4-difluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate
CID 58066294
tert-butyl 3-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
CID 58066381
tert-Butyl N-{[2-fluoro-3-(N-hydroxycarbamimidoyl)phenyl]methyl}-N-methylglycinate
CID 58066384
tert-butyl 2-[[2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate
CID 59495637
tert-butyl N-{5-[amino(hydroxyimino)methyl]-2-fluorobenzyl}-N-methylglycinate
CID 72307469
tert-butyl 2-((2,6-difluoro-4-(N'-hydroxycarbamimidoyl)benzyl)(methyl)amino)acetate
CID 76685322
tert-butyl N-{4-[amino(hydroxyimino)methyl]-2-fluorobenzyl}-N-methylglycinate
CID 76685325
tert-butyl 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 76685330

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid (CID 123962801) is 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid is CN(Cc1ccc(C(N)=NO)cc1F)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is LFSJAJMLNRCSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-13(2,12(18)19)17(3)7-9-5-4-8(6-10(9)14)11(15)16-20/h4-6,20H,7H2,1-3H3,(H2,15,16)(H,18,19).
What are the key properties of 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid?
2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 123962801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).