4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid

C24H47NO5 — CID 139797950

IUPAC4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H47NO5/c1-3-5-7-9-11-13-15-17-19-25(23(28)21(26)22(27)24(29)30)20-18-16-14-12-10-8-6-4-2/h21-22,26-27H,3-20H2,1-2H3,(H,29,30)
InChIKeyHWXUGVGCCSOKRD-UHFFFAOYSA-N
MW429.64 g/mol
LogP4.90
Rot. Bonds21

About 4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid

4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 139797950) has the molecular formula C24H47NO5 and a molecular weight of 429.64 g/mol. Its IUPAC name is 4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID139797950
Molecular FormulaC24H47NO5
Molecular Weight429.64 g/mol
Exact Mass429.35
IUPAC Name4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H47NO5/c1-3-5-7-9-11-13-15-17-19-25(23(28)21(26)22(27)24(29)30)20-18-16-14-12-10-8-6-4-2/h21-22,26-27H,3-20H2,1-2H3,(H,29,30)
InChIKeyHWXUGVGCCSOKRD-UHFFFAOYSA-N
XLogP4.90
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.90
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 4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid (CID 139797950) is 4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid is CCCCCCCCCCN(CCCCCCCCCC)C(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is HWXUGVGCCSOKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO5/c1-3-5-7-9-11-13-15-17-19-25(23(28)21(26)22(27)24(29)30)20-18-16-14-12-10-8-6-4-2/h21-22,26-27H,3-20H2,1-2H3,(H,29,30).
What are the key properties of 4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid?
4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 429.64 g/mol, XLogP of 4.90, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(didecylamino)-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 139797950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).