3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid

C14H19NO4 — CID 70081456

IUPAC3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
SMILESCOC(=O)CN(Cc1ccccc1)C(C)CC(=O)O
InChIInChI=1S/C14H19NO4/c1-11(8-13(16)17)15(10-14(18)19-2)9-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,17)
InChIKeyZWKOROCQCIRTFB-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.52
Rot. Bonds7

About 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid

3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid (PubChem CID 70081456) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
PubChem CID70081456
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
SMILESCOC(=O)CN(Cc1ccccc1)C(C)CC(=O)O
InChIInChI=1S/C14H19NO4/c1-11(8-13(16)17)15(10-14(18)19-2)9-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,17)
InChIKeyZWKOROCQCIRTFB-UHFFFAOYSA-N
XLogP1.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
3-[benzyl(cyanomethyl)amino]butanoic acid
CID 13242199
methyl 2-[benzyl-(2-methyl-4-oxopentanoyl)amino]acetate
CID 11975463
ethyl 2-[benzyl(1-methoxypropan-2-yl)amino]acetate
CID 79006267
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
methyl N-[(2S)-2-(dibenzylamino)propyl]carbamate
CID 10913976
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226
methyl 2-[2-aminobutanoyl(benzyl)amino]acetate
CID 54872543
methyl 2-[[(2S)-2-amino-3-methylbutanoyl]-benzylamino]acetate
CID 61163965
3-[benzyl(ethyl)amino]-4-oxobutanoic acid
CID 142656024

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid?
The IUPAC name of 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid (CID 70081456) is 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid.
What is the SMILES notation for 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid?
The canonical SMILES for 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid is COC(=O)CN(Cc1ccccc1)C(C)CC(=O)O.
What is the InChIKey of 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid?
The InChIKey is ZWKOROCQCIRTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-11(8-13(16)17)15(10-14(18)19-2)9-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid?
3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid is sourced from PubChem (CID 70081456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).