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

C13H14N2O3 — CID 114897529

IUPAC3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C13H14N2O3/c1-9(13(17)18)12(16)15(2)8-11-5-3-4-10(6-11)7-14/h3-6,9H,8H2,1-2H3,(H,17,18)
InChIKeyCOHFHKRKQAQTGO-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.24
Rot. Bonds4

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

3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 114897529) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID114897529
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C13H14N2O3/c1-9(13(17)18)12(16)15(2)8-11-5-3-4-10(6-11)7-14/h3-6,9H,8H2,1-2H3,(H,17,18)
InChIKeyCOHFHKRKQAQTGO-UHFFFAOYSA-N
XLogP1.24
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(3-cyanophenyl)methyl-methylamino]-4-oxobutanoic acid
CID 64895922
(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methyl-2-phenylacetamide
CID 104897437
3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 22443965
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methylpentanamide
CID 93370152
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
N-[(3-cyanophenyl)methyl]-N-methyl-2-(4-phenylphenoxy)propanamide
CID 55609402
2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid
CID 122066518
1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115579207
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
2-amino-N-[(3-cyanophenyl)methyl]-N-methylhexanamide
CID 54870529
2-(aminomethyl)-N-[(3-cyanophenyl)methyl]-N-methylpentanamide
CID 65230274

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid (CID 114897529) is 3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is COHFHKRKQAQTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(13(17)18)12(16)15(2)8-11-5-3-4-10(6-11)7-14/h3-6,9H,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid?
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).