3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid

C12H15FN2O3 — CID 82326758

IUPAC3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESNC(=O)CN(CCC(=O)O)Cc1ccc(F)cc1
InChIInChI=1S/C12H15FN2O3/c13-10-3-1-9(2-4-10)7-15(8-11(14)16)6-5-12(17)18/h1-4H,5-8H2,(H2,14,16)(H,17,18)
InChIKeyAZZDDQLEHUHVPN-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.59
Rot. Bonds7

About 3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid

3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 82326758) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
PubChem CID82326758
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESNC(=O)CN(CCC(=O)O)Cc1ccc(F)cc1
InChIInChI=1S/C12H15FN2O3/c13-10-3-1-9(2-4-10)7-15(8-11(14)16)6-5-12(17)18/h1-4H,5-8H2,(H2,14,16)(H,17,18)
InChIKeyAZZDDQLEHUHVPN-UHFFFAOYSA-N
XLogP0.59
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82326759
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328504
3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82327660
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
N',N'-bis[(4-fluorophenyl)methyl]propanediamide
CID 69286403
3-[[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911834
3-[benzyl-[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl]amino]propanamide
CID 18124761
3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 54925531
3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
CID 23856943
4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide
CID 63890364

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid (CID 82326758) is 3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid is NC(=O)CN(CCC(=O)O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is AZZDDQLEHUHVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c13-10-3-1-9(2-4-10)7-15(8-11(14)16)6-5-12(17)18/h1-4H,5-8H2,(H2,14,16)(H,17,18).
What are the key properties of 3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid?
3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 254.26 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 82326758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).