2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid

C12H13NO3 — CID 130696057

IUPAC2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid
SMILESC=CCN(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C12H13NO3/c1-2-8-13(11(14)12(15)16)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,15,16)
InChIKeyNPMFODTXKOGFCC-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.29
Rot. Bonds4

About 2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid

2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid (PubChem CID 130696057) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid
PubChem CID130696057
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid
SMILESC=CCN(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C12H13NO3/c1-2-8-13(11(14)12(15)16)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,15,16)
InChIKeyNPMFODTXKOGFCC-UHFFFAOYSA-N
XLogP1.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-fluoro-N-prop-2-enylprop-2-enamide
CID 71369406
N-benzyl-2,2-dichloro-N-prop-2-enylacetamide
CID 10083827
N-benzyl-N-prop-2-enylcarbamodithioate
CID 171600521
1-benzyl-3-phenyl-1-prop-2-enylurea
CID 34697540
sodium N-benzyl-N-prop-2-enylcarbamodithioate
CID 118484135
N-benzyl-3-hydroxy-N-prop-2-enylpent-4-enamide
CID 134893638
N,N-dibenzylbut-3-enamide
CID 134848345
2-[benzyl(methyl)amino]-N,N-bis(prop-2-enyl)acetamide
CID 54808897
(E)-N-benzyl-4-phenyl-N-prop-2-enylbut-3-enamide
CID 66486277
1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea
CID 86987076
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]-N-prop-2-enylcarbamate
CID 101196840
2-[2-aminoethyl(benzyl)amino]-N,N-bis(prop-2-enyl)acetamide
CID 104694105

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid (CID 130696057) is 2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid is C=CCN(Cc1ccccc1)C(=O)C(=O)O.
What is the InChIKey of 2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid?
The InChIKey is NPMFODTXKOGFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-8-13(11(14)12(15)16)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,15,16).
What are the key properties of 2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid?
2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid has a molecular weight of 219.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid is sourced from PubChem (CID 130696057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).