3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid

C20H23NO4 — CID 139720772

IUPAC3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H23NO4/c1-25-20(24)18(12-19(22)23)15-21(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,22,23)
InChIKeyLULFFODEWXQOAW-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.95
Rot. Bonds9

About 3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid

3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid (PubChem CID 139720772) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
PubChem CID139720772
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H23NO4/c1-25-20(24)18(12-19(22)23)15-21(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,22,23)
InChIKeyLULFFODEWXQOAW-UHFFFAOYSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
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CID 10924921
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339
dimethyl 2-[(2R)-1-benzylsulfanyl-3-(dibenzylamino)propan-2-yl]propanedioate
CID 122542789
methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 102185593
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate
CID 67135892
N-[3-(dibenzylamino)-1-oxo-1-phenylpropan-2-yl]acetamide
CID 90765591

Frequently Asked Questions

What is the IUPAC name of 3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid (CID 139720772) is 3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid is COC(=O)C(CC(=O)O)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid?
The InChIKey is LULFFODEWXQOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-25-20(24)18(12-19(22)23)15-21(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,22,23).
What are the key properties of 3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid?
3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 139720772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).