4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid

C13H14N2O3 — CID 54916538

IUPAC4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
SMILESN#CCN(Cc1ccccc1)C(=O)CCC(=O)O
InChIInChI=1S/C13H14N2O3/c14-8-9-15(12(16)6-7-13(17)18)10-11-4-2-1-3-5-11/h1-5H,6-7,9-10H2,(H,17,18)
InChIKeyGSMPDHUPUFGRHL-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.40
Rot. Bonds6

About 4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid

4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid (PubChem CID 54916538) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
PubChem CID54916538
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
SMILESN#CCN(Cc1ccccc1)C(=O)CCC(=O)O
InChIInChI=1S/C13H14N2O3/c14-8-9-15(12(16)6-7-13(17)18)10-11-4-2-1-3-5-11/h1-5H,6-7,9-10H2,(H,17,18)
InChIKeyGSMPDHUPUFGRHL-UHFFFAOYSA-N
XLogP1.40
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide
CID 51087819
N-benzyl-N-(cyanomethyl)prop-2-enamide
CID 61042063
(E)-4-[benzyl(cyanomethyl)amino]-4-oxobut-2-enoic acid
CID 54916537
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
phenyl N-benzyl-N-(cyanomethyl)carbamate
CID 61357041
N-[3-[benzyl(cyanomethyl)amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55864480
N,N'-dibenzyl-N,N'-bis(2-cyanoethyl)decanediamide
CID 43911774
N-benzyl-N-(cyanomethyl)furan-2-carboxamide
CID 61035761
4-[benzyl-(2-methyl-2-sulfanylpropyl)amino]-4-oxobutanoic acid
CID 22574508
1-(aminomethyl)-N-benzyl-N-(cyanomethyl)cyclopropane-1-carboxamide
CID 115452974
N-benzyl-N-(2-cyanoethyl)butanamide
CID 43911640
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(cyanomethyl)propanamide
CID 55865115

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid (CID 54916538) is 4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid is N#CCN(Cc1ccccc1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid?
The InChIKey is GSMPDHUPUFGRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-8-9-15(12(16)6-7-13(17)18)10-11-4-2-1-3-5-11/h1-5H,6-7,9-10H2,(H,17,18).
What are the key properties of 4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid?
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 54916538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).