4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid

C13H23NO5 — CID 138683541

IUPAC4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid
SMILESCCCCC(CC)C(=O)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C13H23NO5/c1-3-5-6-9(4-2)12(17)19-13(18)10(14)7-8-11(15)16/h9-10H,3-8,14H2,1-2H3,(H,15,16)
InChIKeyULMZVDROICVKFW-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.46
Rot. Bonds9

About 4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid

4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid (PubChem CID 138683541) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid
PubChem CID138683541
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid
SMILESCCCCC(CC)C(=O)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C13H23NO5/c1-3-5-6-9(4-2)12(17)19-13(18)10(14)7-8-11(15)16/h9-10H,3-8,14H2,1-2H3,(H,15,16)
InChIKeyULMZVDROICVKFW-UHFFFAOYSA-N
XLogP1.46
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
2,2-dimethylpropanoyl 2-ethylhexanoate
CID 57098053
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
CID 87706708
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid
CID 175438764
prop-1-en-2-yl 2-ethylhexanoate
CID 131851777
disodium;4-amino-5-oxo-5-pentoxypentanoic acid;hydride
CID 173171637
(4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid
CID 131716961
CID 16684285
CID 16684285
4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid
CID 76508278

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid (CID 138683541) is 4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid is CCCCC(CC)C(=O)OC(=O)C(N)CCC(=O)O.
What is the InChIKey of 4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid?
The InChIKey is ULMZVDROICVKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-3-5-6-9(4-2)12(17)19-13(18)10(14)7-8-11(15)16/h9-10H,3-8,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid?
4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid has a molecular weight of 273.33 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid is sourced from PubChem (CID 138683541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).