6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid

C21H25NO3 — CID 69405899

IUPAC6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid
SMILESCN(CCc1ccccc1)C(=O)C(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-22(16-15-17-9-4-2-5-10-17)21(25)19(13-8-14-20(23)24)18-11-6-3-7-12-18/h2-7,9-12,19H,8,13-16H2,1H3,(H,23,24)
InChIKeyWCBSFRBVZRZMJV-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.73
Rot. Bonds9

About 6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid

6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid (PubChem CID 69405899) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid.

Molecular Properties

Compound Name6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid
PubChem CID69405899
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid
SMILESCN(CCc1ccccc1)C(=O)C(CCCC(=O)O)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-22(16-15-17-9-4-2-5-10-17)21(25)19(13-8-14-20(23)24)18-11-6-3-7-12-18/h2-7,9-12,19H,8,13-16H2,1H3,(H,23,24)
InChIKeyWCBSFRBVZRZMJV-UHFFFAOYSA-N
XLogP3.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[methyl(2-phenylpentanoyl)amino]butanoic acid
CID 119172838
6-[methyl(2-phenylethyl)amino]-6-oxohexanoic acid
CID 23043994
N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 22954091
4-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoic acid
CID 97323909
(2R)-2-amino-N-methyl-N-(2-phenylethyl)propanamide
CID 78973247
N-methyl-N-(2-phenylethyl)-2-sulfanylpropanamide
CID 107031339
(2R)-2-amino-N,3-dimethyl-N-(2-phenylethyl)butanamide
CID 79012795
3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415
3-amino-2-hydroxy-N-methyl-N-(2-phenylethyl)propanamide
CID 115180819
(2S)-2,5-diphenylpentanoic acid
CID 7054365
ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769
N-methyl-2-phenyl-N-(2-phenylethyl)-2-pyrrolidin-1-ylacetamide
CID 86888403

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid?
The IUPAC name of 6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid (CID 69405899) is 6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid.
What is the SMILES notation for 6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid?
The canonical SMILES for 6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid is CN(CCc1ccccc1)C(=O)C(CCCC(=O)O)c1ccccc1.
What is the InChIKey of 6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid?
The InChIKey is WCBSFRBVZRZMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-22(16-15-17-9-4-2-5-10-17)21(25)19(13-8-14-20(23)24)18-11-6-3-7-12-18/h2-7,9-12,19H,8,13-16H2,1H3,(H,23,24).
What are the key properties of 6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid?
6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(2-phenylethyl)amino]-6-oxo-5-phenylhexanoic acid is sourced from PubChem (CID 69405899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).