2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid

C8H15FN2O4 — CID 58185194

IUPAC2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid
SMILESNC(=O)C(CC(N)C(=O)O)OCCCF
InChIInChI=1S/C8H15FN2O4/c9-2-1-3-15-6(7(11)12)4-5(10)8(13)14/h5-6H,1-4,10H2,(H2,11,12)(H,13,14)
InChIKeyJHZWAKRSUSMQTI-UHFFFAOYSA-N
MW222.22 g/mol
LogP-0.98
Rot. Bonds8

About 2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid

2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid (PubChem CID 58185194) has the molecular formula C8H15FN2O4 and a molecular weight of 222.22 g/mol. Its IUPAC name is 2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid
PubChem CID58185194
Molecular FormulaC8H15FN2O4
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid
SMILESNC(=O)C(CC(N)C(=O)O)OCCCF
InChIInChI=1S/C8H15FN2O4/c9-2-1-3-15-6(7(11)12)4-5(10)8(13)14/h5-6H,1-4,10H2,(H2,11,12)(H,13,14)
InChIKeyJHZWAKRSUSMQTI-UHFFFAOYSA-N
XLogP-0.98
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid?
The IUPAC name of 2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid (CID 58185194) is 2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid.
What is the SMILES notation for 2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid?
The canonical SMILES for 2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid is NC(=O)C(CC(N)C(=O)O)OCCCF.
What is the InChIKey of 2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid?
The InChIKey is JHZWAKRSUSMQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FN2O4/c9-2-1-3-15-6(7(11)12)4-5(10)8(13)14/h5-6H,1-4,10H2,(H2,11,12)(H,13,14).
What are the key properties of 2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid?
2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid has a molecular weight of 222.22 g/mol, XLogP of -0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid is sourced from PubChem (CID 58185194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).