(2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid

C21H25NO3 — CID 175760029

IUPAC(2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N(C)C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-4-15-18(21(24)25)22(2)19(16-11-7-5-8-12-16)20(23)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3,(H,24,25)/t18-,19?/m0/s1
InChIKeyJRSUBPOXMJIOMX-OYKVQYDMSA-N
MW339.44 g/mol
LogP4.19
Rot. Bonds9

About (2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid

(2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid (PubChem CID 175760029) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid
PubChem CID175760029
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N(C)C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-4-15-18(21(24)25)22(2)19(16-11-7-5-8-12-16)20(23)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3,(H,24,25)/t18-,19?/m0/s1
InChIKeyJRSUBPOXMJIOMX-OYKVQYDMSA-N
XLogP4.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[benzyl(methyl)amino]hexanoic acid
CID 165358312
2-pentyl-1-phenylheptan-1-one
CID 67882345
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
2-fluoro-1-phenylhexan-1-one
CID 165359070
2-butylsulfanyl-1,2-diphenylethanone
CID 4125598
2-(2-chloroethyl)-1-phenylhexan-1-one
CID 154318606
(1R)-1-[ethyl(methyl)amino]-1-phenyl-3-propylnonan-2-one
CID 130436491
2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione
CID 10842248
2-[methyl(1-phenylpropyl)amino]butanoic acid
CID 65067637
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride
CID 142749473
2-hydroxy-1,2-diphenylethanone;nonan-5-one
CID 69310835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid (CID 175760029) is (2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid is CCCC[C@@H](C(=O)O)N(C)C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid?
The InChIKey is JRSUBPOXMJIOMX-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-4-15-18(21(24)25)22(2)19(16-11-7-5-8-12-16)20(23)17-13-9-6-10-14-17/h5-14,18-19H,3-4,15H2,1-2H3,(H,24,25)/t18-,19?/m0/s1.
What are the key properties of (2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid?
(2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid has a molecular weight of 339.44 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid is sourced from PubChem (CID 175760029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).