2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid

C12H12FN3O3 — CID 107440261

IUPAC2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid
SMILESN#Cc1cc(F)ccc1CN(CC(N)=O)CC(=O)O
InChIInChI=1S/C12H12FN3O3/c13-10-2-1-8(9(3-10)4-14)5-16(6-11(15)17)7-12(18)19/h1-3H,5-7H2,(H2,15,17)(H,18,19)
InChIKeyXJGYAXWCVPWCGP-UHFFFAOYSA-N
MW265.24 g/mol
LogP0.07
Rot. Bonds6

About 2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid (PubChem CID 107440261) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid
PubChem CID107440261
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid
SMILESN#Cc1cc(F)ccc1CN(CC(N)=O)CC(=O)O
InChIInChI=1S/C12H12FN3O3/c13-10-2-1-8(9(3-10)4-14)5-16(6-11(15)17)7-12(18)19/h1-3H,5-7H2,(H2,15,17)(H,18,19)
InChIKeyXJGYAXWCVPWCGP-UHFFFAOYSA-N
XLogP0.07
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803
2-[[2-(aminomethyl)-4-fluorophenyl]methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 63289211
3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55170970
2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile
CID 106511586
2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid
CID 122072208
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404
2-[ethyl-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65063539
2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]acetamide
CID 54970140
5-fluoro-2-[[2-hydroxyethyl(pentyl)amino]methyl]benzonitrile
CID 111120315
2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide
CID 63669381
2-[(2-amino-2-oxoethyl)-[(2-chloro-4-methylphenyl)methyl]amino]acetic acid
CID 107440608
2-[(4-fluoro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid
CID 79282964

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid (CID 107440261) is 2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid is N#Cc1cc(F)ccc1CN(CC(N)=O)CC(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid?
The InChIKey is XJGYAXWCVPWCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c13-10-2-1-8(9(3-10)4-14)5-16(6-11(15)17)7-12(18)19/h1-3H,5-7H2,(H2,15,17)(H,18,19).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid has a molecular weight of 265.24 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 107440261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).