4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide

C35H68N2O6 — CID 87706708

IUPAC4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
SMILESCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O.CCCCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C18H37NO.C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-16(21)23-17(22)14(18)12-13-15(19)20/h2-17H2,1H3,(H2,19,20);14H,2-13,18H2,1H3,(H,19,20)
InChIKeyZEGHUGLHMYRNMG-UHFFFAOYSA-N
MW612.94 g/mol
LogP8.90
Rot. Bonds30

About 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide

4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide (PubChem CID 87706708) has the molecular formula C35H68N2O6 and a molecular weight of 612.94 g/mol. Its IUPAC name is 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide.

Molecular Properties

Compound Name4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
PubChem CID87706708
Molecular FormulaC35H68N2O6
Molecular Weight612.94 g/mol
Exact Mass612.51
IUPAC Name4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
SMILESCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O.CCCCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C18H37NO.C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-16(21)23-17(22)14(18)12-13-15(19)20/h2-17H2,1H3,(H2,19,20);14H,2-13,18H2,1H3,(H,19,20)
InChIKeyZEGHUGLHMYRNMG-UHFFFAOYSA-N
XLogP8.90
TPSA149.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.94
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 126494554
4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid
CID 175438764
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;12-octylicosan-1-ol
CID 174825691
4-amino-5-octadecanoyloxy-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 89414415
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
CID 174825686
[(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate
CID 56994966
3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide?
The IUPAC name of 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide (CID 87706708) is 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide.
What is the SMILES notation for 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide?
The canonical SMILES for 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide is CCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O.CCCCCCCCCCCCCCCCCC(N)=O.
What is the InChIKey of 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide?
The InChIKey is ZEGHUGLHMYRNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO.C17H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-16(21)23-17(22)14(18)12-13-15(19)20/h2-17H2,1H3,(H2,19,20);14H,2-13,18H2,1H3,(H,19,20).
What are the key properties of 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide?
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide has a molecular weight of 612.94 g/mol, XLogP of 8.90, 30 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide is sourced from PubChem (CID 87706708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).