3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid

C12H16FN3O3 — CID 90761654

IUPAC3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(C(N)=NO)ccc1F
InChIInChI=1S/C12H16FN3O3/c1-16(5-4-11(17)18)7-9-6-8(12(14)15-19)2-3-10(9)13/h2-3,6,19H,4-5,7H2,1H3,(H2,14,15)(H,17,18)
InChIKeyMHELQUUDLDWZTP-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.83
Rot. Bonds6

About 3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid

3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid (PubChem CID 90761654) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid
PubChem CID90761654
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(C(N)=NO)ccc1F
InChIInChI=1S/C12H16FN3O3/c1-16(5-4-11(17)18)7-9-6-8(12(14)15-19)2-3-10(9)13/h2-3,6,19H,4-5,7H2,1H3,(H2,14,15)(H,17,18)
InChIKeyMHELQUUDLDWZTP-UHFFFAOYSA-N
XLogP0.83
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.83
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'}

Analyze 3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid with MolForge

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Related Compounds

tert-butyl 2-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]acetate
CID 58066252
tert-butyl 3-[[3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
CID 58066270
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 3-[[2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
CID 59495815
tert-butyl N-{5-[amino(hydroxyimino)methyl]-2-fluorobenzyl}-N-methylglycinate
CID 72307469
tert-butyl N-{5-[amino(hydroxyimino)methyl]-2-fluorobenzyl}-N-methyl-beta-alaninate
CID 72307493
tert-butyl N-{3-[amino(hydroxyimino)methyl]-5-fluorobenzyl}-N-methylglycinate
CID 76685333
tert-butyl 3-[[3-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoate
CID 76685336
tert-butyl 2-[[3,4-difluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]acetate
CID 76685342

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid (CID 90761654) is 3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1cc(C(N)=NO)ccc1F.
What is the InChIKey of 3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid?
The InChIKey is MHELQUUDLDWZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-16(5-4-11(17)18)7-9-6-8(12(14)15-19)2-3-10(9)13/h2-3,6,19H,4-5,7H2,1H3,(H2,14,15)(H,17,18).
What are the key properties of 3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid?
3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid has a molecular weight of 269.28 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 90761654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).