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

C11H13FN2O3 — CID 115179409

IUPAC2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCN(Cc1cccc(F)c1)C(=O)C(N)C(=O)O
InChIInChI=1S/C11H13FN2O3/c1-14(10(15)9(13)11(16)17)6-7-3-2-4-8(12)5-7/h2-5,9H,6,13H2,1H3,(H,16,17)
InChIKeyOJEAVUAWGBJJOH-UHFFFAOYSA-N
MW240.23 g/mol
LogP0.20
Rot. Bonds4

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

2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid (PubChem CID 115179409) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid
PubChem CID115179409
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCN(Cc1cccc(F)c1)C(=O)C(N)C(=O)O
InChIInChI=1S/C11H13FN2O3/c1-14(10(15)9(13)11(16)17)6-7-3-2-4-8(12)5-7/h2-5,9H,6,13H2,1H3,(H,16,17)
InChIKeyOJEAVUAWGBJJOH-UHFFFAOYSA-N
XLogP0.20
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 50.20
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

(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-amino-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 43211988
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
4-amino-5-[(3-fluorophenyl)methyl-methylamino]-5-oxopentanoic acid
CID 64895214
3-[(3-fluorophenyl)methyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189481
(2S)-2-amino-N-[(3-fluorophenyl)methyl]-N-methylhexanamide
CID 103830963
3-amino-N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylpropanamide
CID 106111202
2-[ethyl(methyl)amino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 60516816
3-[[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911679
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid (CID 115179409) is 2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid is CN(Cc1cccc(F)c1)C(=O)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The InChIKey is OJEAVUAWGBJJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c1-14(10(15)9(13)11(16)17)6-7-3-2-4-8(12)5-7/h2-5,9H,6,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid?
2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid has a molecular weight of 240.23 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115179409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).