3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid

C18H27NO4 — CID 158794759

IUPAC3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid
SMILESCCOC(=O)CC(C)N(Cc1ccccc1)C(CC)CC(=O)O
InChIInChI=1S/C18H27NO4/c1-4-16(12-17(20)21)19(13-15-9-7-6-8-10-15)14(3)11-18(22)23-5-2/h6-10,14,16H,4-5,11-13H2,1-3H3,(H,20,21)
InChIKeyISSONJKXMXVRBE-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.08
Rot. Bonds10

About 3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid

3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid (PubChem CID 158794759) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid.

Molecular Properties

Compound Name3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid
PubChem CID158794759
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid
SMILESCCOC(=O)CC(C)N(Cc1ccccc1)C(CC)CC(=O)O
InChIInChI=1S/C18H27NO4/c1-4-16(12-17(20)21)19(13-15-9-7-6-8-10-15)14(3)11-18(22)23-5-2/h6-10,14,16H,4-5,11-13H2,1-3H3,(H,20,21)
InChIKeyISSONJKXMXVRBE-UHFFFAOYSA-N
XLogP3.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-methylhexanoate
CID 70133570
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
(3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid
CID 174596375
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate
CID 101252579
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-[3-aminobutanoyl(benzyl)amino]acetate
CID 120873605
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate
CID 46837972
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid
CID 115536693

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid?
The IUPAC name of 3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid (CID 158794759) is 3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid.
What is the SMILES notation for 3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid?
The canonical SMILES for 3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid is CCOC(=O)CC(C)N(Cc1ccccc1)C(CC)CC(=O)O.
What is the InChIKey of 3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid?
The InChIKey is ISSONJKXMXVRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-16(12-17(20)21)19(13-15-9-7-6-8-10-15)14(3)11-18(22)23-5-2/h6-10,14,16H,4-5,11-13H2,1-3H3,(H,20,21).
What are the key properties of 3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid?
3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(4-ethoxy-4-oxobutan-2-yl)amino]pentanoic acid is sourced from PubChem (CID 158794759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).