4-amino-5,6-ditritiohex-5-enoic acid

C6H11NO2 — CID 16687996

IUPAC4-amino-5,6-ditritiohex-5-enoic acid
SMILES[3H]/C=C(\[3H])C(N)CCC(=O)O
InChIInChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/i1T,2T/b2-1+
InChIKeyPJDFLNIOAUIZSL-MJQUDNCOSA-N
MW133.18 g/mol
LogP0.36
Rot. Bonds4

About 4-amino-5,6-ditritiohex-5-enoic acid

4-amino-5,6-ditritiohex-5-enoic acid (PubChem CID 16687996) has the molecular formula C6H11NO2 and a molecular weight of 133.18 g/mol. Its IUPAC name is 4-amino-5,6-ditritiohex-5-enoic acid.

Molecular Properties

Compound Name4-amino-5,6-ditritiohex-5-enoic acid
PubChem CID16687996
Molecular FormulaC6H11NO2
Molecular Weight133.18 g/mol
Exact Mass133.10
IUPAC Name4-amino-5,6-ditritiohex-5-enoic acid
SMILES[3H]/C=C(\[3H])C(N)CCC(=O)O
InChIInChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/i1T,2T/b2-1+
InChIKeyPJDFLNIOAUIZSL-MJQUDNCOSA-N
XLogP0.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.18
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-oxopentanoic acid;dihydrochloride
CID 23172563
(4S)-4-amino-5-oxopentanoic acid;methane
CID 162048399
2-aminopentanedioic acid;ethene
CID 134284547
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
4-amino-4-hydroxybutanoic acid;palladium
CID 87204989
2-aminopentanedioic acid
CID 611
4-amino-4-fluorobutanoic acid
CID 20508342
(2R)-2-aminopentanedioic acid;formamide
CID 87175197
(4R)-4,5-diamino-5-oxopentanoic acid
CID 5288447
4-aminopentanoic acid;ethane
CID 143436801
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
4-amino-5-hydroxypentanoic acid
CID 162240530

Frequently Asked Questions

What is the IUPAC name of 4-amino-5,6-ditritiohex-5-enoic acid?
The IUPAC name of 4-amino-5,6-ditritiohex-5-enoic acid (CID 16687996) is 4-amino-5,6-ditritiohex-5-enoic acid.
What is the SMILES notation for 4-amino-5,6-ditritiohex-5-enoic acid?
The canonical SMILES for 4-amino-5,6-ditritiohex-5-enoic acid is [3H]/C=C(\[3H])C(N)CCC(=O)O.
What is the InChIKey of 4-amino-5,6-ditritiohex-5-enoic acid?
The InChIKey is PJDFLNIOAUIZSL-MJQUDNCOSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/i1T,2T/b2-1+.
What are the key properties of 4-amino-5,6-ditritiohex-5-enoic acid?
4-amino-5,6-ditritiohex-5-enoic acid has a molecular weight of 133.18 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,6-ditritiohex-5-enoic acid is sourced from PubChem (CID 16687996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).