3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid

C12H15FN2O3 — CID 115189481

IUPAC3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C12H15FN2O3/c1-14-10(12(17)18)11(16)15(2)7-8-4-3-5-9(13)6-8/h3-6,10,14H,7H2,1-2H3,(H,17,18)
InChIKeyZMXRXORPEBFIIO-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.46
Rot. Bonds5

About 3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid

3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid (PubChem CID 115189481) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
PubChem CID115189481
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C12H15FN2O3/c1-14-10(12(17)18)11(16)15(2)7-8-4-3-5-9(13)6-8/h3-6,10,14H,7H2,1-2H3,(H,17,18)
InChIKeyZMXRXORPEBFIIO-UHFFFAOYSA-N
XLogP0.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 115179409
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
3-[(4-ethylphenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189464
3-[[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911679
(2S)-2-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-phenylpropanamide
CID 28802517
2-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-phenylpropanamide
CID 43211990
2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 115189463
2-amino-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 43211988
(2R)-2-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010506
2-[ethyl(methyl)amino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 60516816
4-amino-5-[(3-fluorophenyl)methyl-methylamino]-5-oxopentanoic acid
CID 64895214
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid (CID 115189481) is 3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid is CNC(C(=O)O)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is ZMXRXORPEBFIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-14-10(12(17)18)11(16)15(2)7-8-4-3-5-9(13)6-8/h3-6,10,14H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid?
3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 254.26 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 115189481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).