3-[benzyl(1-phenylethyl)amino]butanoic acid

C19H23NO2 — CID 19790414

IUPAC3-[benzyl(1-phenylethyl)amino]butanoic acid
SMILESCC(CC(=O)O)N(Cc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-15(13-19(21)22)20(14-17-9-5-3-6-10-17)16(2)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,21,22)
InChIKeyYAVNYRJKLSLZMX-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.11
Rot. Bonds7

About 3-[benzyl(1-phenylethyl)amino]butanoic acid

3-[benzyl(1-phenylethyl)amino]butanoic acid (PubChem CID 19790414) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[benzyl(1-phenylethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[benzyl(1-phenylethyl)amino]butanoic acid
PubChem CID19790414
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-[benzyl(1-phenylethyl)amino]butanoic acid
SMILESCC(CC(=O)O)N(Cc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C19H23NO2/c1-15(13-19(21)22)20(14-17-9-5-3-6-10-17)16(2)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,21,22)
InChIKeyYAVNYRJKLSLZMX-UHFFFAOYSA-N
XLogP4.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid
CID 68953635
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid
CID 135366817
3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid
CID 135367595
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid
CID 135366534
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-methylhexanoate
CID 70133570
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]propanal
CID 101191721
3-[ethyl(1-phenylbutyl)amino]butanoic acid
CID 65061148
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 135367190
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid
CID 135367578
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-2-phenylacetaldehyde
CID 101191724

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(1-phenylethyl)amino]butanoic acid?
The IUPAC name of 3-[benzyl(1-phenylethyl)amino]butanoic acid (CID 19790414) is 3-[benzyl(1-phenylethyl)amino]butanoic acid.
What is the SMILES notation for 3-[benzyl(1-phenylethyl)amino]butanoic acid?
The canonical SMILES for 3-[benzyl(1-phenylethyl)amino]butanoic acid is CC(CC(=O)O)N(Cc1ccccc1)C(C)c1ccccc1.
What is the InChIKey of 3-[benzyl(1-phenylethyl)amino]butanoic acid?
The InChIKey is YAVNYRJKLSLZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-15(13-19(21)22)20(14-17-9-5-3-6-10-17)16(2)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,21,22).
What are the key properties of 3-[benzyl(1-phenylethyl)amino]butanoic acid?
3-[benzyl(1-phenylethyl)amino]butanoic acid has a molecular weight of 297.40 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(1-phenylethyl)amino]butanoic acid is sourced from PubChem (CID 19790414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).