3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid

C13H18N2O3 — CID 82330019

IUPAC3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid
SMILESCNC(=O)CN(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-14-12(16)10-15(8-7-13(17)18)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,16)(H,17,18)
InChIKeyXIIHPRSPUANRMF-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.71
Rot. Bonds7

About 3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid

3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid (PubChem CID 82330019) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid
PubChem CID82330019
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid
SMILESCNC(=O)CN(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-14-12(16)10-15(8-7-13(17)18)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,16)(H,17,18)
InChIKeyXIIHPRSPUANRMF-UHFFFAOYSA-N
XLogP0.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azane;3-(dibenzylamino)propanoic acid
CID 162310692
ethyl 2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]acetate
CID 78979113
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
2-[benzyl(2-hydroxyethyl)amino]-N-(methylcarbamoyl)acetamide
CID 60685209
3-[benzyl-[2-(carbamoylamino)-2-oxoethyl]amino]propanamide
CID 34910056
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
4-[[2-[2-aminoethyl(benzyl)amino]acetyl]amino]butanoic acid
CID 106511665
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714
3-[2-aminoethyl(benzyl)amino]-N-(methylcarbamoyl)propanamide
CID 104859038
3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82329113
3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82326759
3-[benzyl(ethoxy)amino]propanoic acid
CID 150666636

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid (CID 82330019) is 3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid is CNC(=O)CN(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is XIIHPRSPUANRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14-12(16)10-15(8-7-13(17)18)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid?
3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 82330019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).