2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid

C11H11F2NO4 — CID 65065447

IUPAC2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO4/c12-8-2-1-7(3-9(8)13)4-14(5-10(15)16)6-11(17)18/h1-3H,4-6H2,(H,15,16)(H,17,18)
InChIKeyXQBZKMILOQWXDG-UHFFFAOYSA-N
MW259.21 g/mol
LogP0.94
Rot. Bonds6

About 2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid

2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid (PubChem CID 65065447) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
PubChem CID65065447
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO4/c12-8-2-1-7(3-9(8)13)4-14(5-10(15)16)6-11(17)18/h1-3H,4-6H2,(H,15,16)(H,17,18)
InChIKeyXQBZKMILOQWXDG-UHFFFAOYSA-N
XLogP0.94
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136
2-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]acetic acid
CID 65063229
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 81441647
2-[(3-cyano-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107882941
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378
N-[(3,4-difluorophenyl)methyl]-N-propylpropan-1-amine
CID 78821646

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid (CID 65065447) is 2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid?
The InChIKey is XQBZKMILOQWXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c12-8-2-1-7(3-9(8)13)4-14(5-10(15)16)6-11(17)18/h1-3H,4-6H2,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid?
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid has a molecular weight of 259.21 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 65065447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).