4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid

C22H41N3O8 — CID 126494554

IUPAC4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O.NC(=O)CCC(N)C(=O)O
InChIInChI=1S/C17H31NO5.C5H10N2O3/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-17(22)14(18)12-13-15(19)20;6-3(5(9)10)1-2-4(7)8/h14H,2-13,18H2,1H3,(H,19,20);3H,1-2,6H2,(H2,7,8)(H,9,10)
InChIKeyGRRIJQYABLJULD-UHFFFAOYSA-N
MW475.58 g/mol
LogP1.83
Rot. Bonds18

About 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid

4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid (PubChem CID 126494554) has the molecular formula C22H41N3O8 and a molecular weight of 475.58 g/mol. Its IUPAC name is 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
PubChem CID126494554
Molecular FormulaC22H41N3O8
Molecular Weight475.58 g/mol
Exact Mass475.29
IUPAC Name4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O.NC(=O)CCC(N)C(=O)O
InChIInChI=1S/C17H31NO5.C5H10N2O3/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-17(22)14(18)12-13-15(19)20;6-3(5(9)10)1-2-4(7)8/h14H,2-13,18H2,1H3,(H,19,20);3H,1-2,6H2,(H2,7,8)(H,9,10)
InChIKeyGRRIJQYABLJULD-UHFFFAOYSA-N
XLogP1.83
TPSA213.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
CID 87706708
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid
CID 175438764
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride
CID 175545509
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid (CID 126494554) is 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid is CCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O.NC(=O)CCC(N)C(=O)O.
What is the InChIKey of 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid?
The InChIKey is GRRIJQYABLJULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5.C5H10N2O3/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-17(22)14(18)12-13-15(19)20;6-3(5(9)10)1-2-4(7)8/h14H,2-13,18H2,1H3,(H,19,20);3H,1-2,6H2,(H2,7,8)(H,9,10).
What are the key properties of 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid?
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid has a molecular weight of 475.58 g/mol, XLogP of 1.83, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid is sourced from PubChem (CID 126494554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).