4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid

C22H41NO5 — CID 87606418

IUPAC4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid
SMILESCCCCCCCCCCCC(=O)C(CCCC)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C22H41NO5/c1-3-5-7-8-9-10-11-12-13-14-19(24)20(15-6-4-2)28-22(27)18(23)16-17-21(25)26/h18,20H,3-17,23H2,1-2H3,(H,25,26)
InChIKeyQHJIBHTWCLWHBT-UHFFFAOYSA-N
MW399.57 g/mol
LogP4.77
Rot. Bonds19

About 4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid

4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid (PubChem CID 87606418) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is 4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid.

Molecular Properties

Compound Name4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid
PubChem CID87606418
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid
SMILESCCCCCCCCCCCC(=O)C(CCCC)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C22H41NO5/c1-3-5-7-8-9-10-11-12-13-14-19(24)20(15-6-4-2)28-22(27)18(23)16-17-21(25)26/h18,20H,3-17,23H2,1-2H3,(H,25,26)
InChIKeyQHJIBHTWCLWHBT-UHFFFAOYSA-N
XLogP4.77
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate
CID 87607616
(4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid
CID 131716961
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
2-aminopentanedioic acid;dodecanoic acid
CID 175003829
sodium;(4S)-4-amino-5-dodecoxy-5-oxopentanoic acid;hydride
CID 174776148
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
CID 87706708
3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid
CID 173395648
4-amino-5-(12-octyltetracosanoyloxy)-5-oxopentanoic acid
CID 175438764
(2S)-2-aminohexanoic acid;(2S)-2-aminopentanedioic acid
CID 87638695
disodium;4-amino-5-oxo-5-pentoxypentanoic acid;hydride
CID 173171637
(4S)-4-amino-5-oxohenicosanedioic acid
CID 90040978

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid?
The IUPAC name of 4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid (CID 87606418) is 4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid.
What is the SMILES notation for 4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid?
The canonical SMILES for 4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid is CCCCCCCCCCCC(=O)C(CCCC)OC(=O)C(N)CCC(=O)O.
What is the InChIKey of 4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid?
The InChIKey is QHJIBHTWCLWHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO5/c1-3-5-7-8-9-10-11-12-13-14-19(24)20(15-6-4-2)28-22(27)18(23)16-17-21(25)26/h18,20H,3-17,23H2,1-2H3,(H,25,26).
What are the key properties of 4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid?
4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid has a molecular weight of 399.57 g/mol, XLogP of 4.77, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid is sourced from PubChem (CID 87606418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).