(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid

C13H14N2O3 — CID 21338609

IUPAC(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid
SMILESCN(C)C(=O)[C@@H](Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-15(2)12(16)11(13(17)18)7-9-3-5-10(8-14)6-4-9/h3-6,11H,7H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyQVJSRAIVTBOJNU-LLVKDONJSA-N
MW246.27 g/mol
LogP0.89
Rot. Bonds4

About (2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid

(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid (PubChem CID 21338609) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid
PubChem CID21338609
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid
SMILESCN(C)C(=O)[C@@H](Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-15(2)12(16)11(13(17)18)7-9-3-5-10(8-14)6-4-9/h3-6,11H,7H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyQVJSRAIVTBOJNU-LLVKDONJSA-N
XLogP0.89
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 ≤ 50.89
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

(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoic acid
CID 23519941
2-cyano-3-(4-cyanophenyl)propanoic acid
CID 91646199
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923711
3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141009
(2S)-3-(4-cyanophenyl)-2-[(3,5-dimethylbenzoyl)-methylamino]propanoic acid
CID 18663508
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463
4-(2-hydroxypropyl)benzonitrile
CID 66671297
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645
(2S)-2-[[(2R)-3-[benzyl(methyl)amino]-2-[(4-cyanophenyl)methyl]-3-oxopropanoyl]amino]-2-cyclohexylacetic acid
CID 21338614
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid?
The IUPAC name of (2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid (CID 21338609) is (2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid.
What is the SMILES notation for (2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid?
The canonical SMILES for (2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid is CN(C)C(=O)[C@@H](Cc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid?
The InChIKey is QVJSRAIVTBOJNU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-15(2)12(16)11(13(17)18)7-9-3-5-10(8-14)6-4-9/h3-6,11H,7H2,1-2H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid?
(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid has a molecular weight of 246.27 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid is sourced from PubChem (CID 21338609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).