4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid

C24H31NO4 — CID 68581388

IUPAC4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid
SMILESCCOC(=O)C(CN(Cc1ccccc1)C(CC)CCC(=O)O)c1ccccc1
InChIInChI=1S/C24H31NO4/c1-3-21(15-16-23(26)27)25(17-19-11-7-5-8-12-19)18-22(24(28)29-4-2)20-13-9-6-10-14-20/h5-14,21-22H,3-4,15-18H2,1-2H3,(H,26,27)
InChIKeyGDAXVBRPZQVFNM-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.48
Rot. Bonds12

About 4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid

4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid (PubChem CID 68581388) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid.

Molecular Properties

Compound Name4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid
PubChem CID68581388
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid
SMILESCCOC(=O)C(CN(Cc1ccccc1)C(CC)CCC(=O)O)c1ccccc1
InChIInChI=1S/C24H31NO4/c1-3-21(15-16-23(26)27)25(17-19-11-7-5-8-12-19)18-22(24(28)29-4-2)20-13-9-6-10-14-20/h5-14,21-22H,3-4,15-18H2,1-2H3,(H,26,27)
InChIKeyGDAXVBRPZQVFNM-UHFFFAOYSA-N
XLogP4.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
ethyl 2-phenylbutanoate;sulfane
CID 174662373
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
CID 82327539
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
ethyl 2-[2-aminoethyl(benzyl)amino]pentanoate
CID 106511569
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
5-ethoxy-4-(2-fluorophenyl)-5-oxopentanoic acid
CID 10890444
3-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylpropanoic acid
CID 64567111
ethyl 2-(dibenzylamino)-5,5-dimethyl-4-oxohexanoate
CID 102383366
ethyl 2-(dibenzylamino)-4-phenylbut-3-ynoate
CID 86069558

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid?
The IUPAC name of 4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid (CID 68581388) is 4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid.
What is the SMILES notation for 4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid?
The canonical SMILES for 4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid is CCOC(=O)C(CN(Cc1ccccc1)C(CC)CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid?
The InChIKey is GDAXVBRPZQVFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-3-21(15-16-23(26)27)25(17-19-11-7-5-8-12-19)18-22(24(28)29-4-2)20-13-9-6-10-14-20/h5-14,21-22H,3-4,15-18H2,1-2H3,(H,26,27).
What are the key properties of 4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid?
4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid has a molecular weight of 397.52 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(3-ethoxy-3-oxo-2-phenylpropyl)amino]hexanoic acid is sourced from PubChem (CID 68581388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).