3-amino-4-decanoyloxy-4-oxobutanoic acid

C14H25NO5 — CID 87121453

IUPAC3-amino-4-decanoyloxy-4-oxobutanoic acid
SMILESCCCCCCCCCC(=O)OC(=O)C(N)CC(=O)O
InChIInChI=1S/C14H25NO5/c1-2-3-4-5-6-7-8-9-13(18)20-14(19)11(15)10-12(16)17/h11H,2-10,15H2,1H3,(H,16,17)
InChIKeyGGVJIXZPERQYDM-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.00
Rot. Bonds11

About 3-amino-4-decanoyloxy-4-oxobutanoic acid

3-amino-4-decanoyloxy-4-oxobutanoic acid (PubChem CID 87121453) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-amino-4-decanoyloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-decanoyloxy-4-oxobutanoic acid
PubChem CID87121453
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name3-amino-4-decanoyloxy-4-oxobutanoic acid
SMILESCCCCCCCCCC(=O)OC(=O)C(N)CC(=O)O
InChIInChI=1S/C14H25NO5/c1-2-3-4-5-6-7-8-9-13(18)20-14(19)11(15)10-12(16)17/h11H,2-10,15H2,1H3,(H,16,17)
InChIKeyGGVJIXZPERQYDM-UHFFFAOYSA-N
XLogP2.00
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate
CID 56994966
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate
CID 155047801
potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate
CID 87121449
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
CID 87706708
4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid
CID 175438764
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
(3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid
CID 87686362
2-amino-3-dodecanoyloxy-3-oxopropanoic acid
CID 135353047
[(2S)-2-aminopropanoyl] undecanoate
CID 90134834

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-decanoyloxy-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-decanoyloxy-4-oxobutanoic acid (CID 87121453) is 3-amino-4-decanoyloxy-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-decanoyloxy-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-decanoyloxy-4-oxobutanoic acid is CCCCCCCCCC(=O)OC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-decanoyloxy-4-oxobutanoic acid?
The InChIKey is GGVJIXZPERQYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5/c1-2-3-4-5-6-7-8-9-13(18)20-14(19)11(15)10-12(16)17/h11H,2-10,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-decanoyloxy-4-oxobutanoic acid?
3-amino-4-decanoyloxy-4-oxobutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-decanoyloxy-4-oxobutanoic acid is sourced from PubChem (CID 87121453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).