4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid

C40H79NO4 — CID 139797949

IUPAC4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(O)CC(=O)O
InChIInChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(40(45)38(42)37-39(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,42H,3-37H2,1-2H3,(H,43,44)
InChIKeyPZGNVXONZBNORS-UHFFFAOYSA-N
MW638.08 g/mol
LogP12.17
Rot. Bonds37

About 4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid

4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid (PubChem CID 139797949) has the molecular formula C40H79NO4 and a molecular weight of 638.08 g/mol. Its IUPAC name is 4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid
PubChem CID139797949
Molecular FormulaC40H79NO4
Molecular Weight638.08 g/mol
Exact Mass637.60
IUPAC Name4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(O)CC(=O)O
InChIInChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(40(45)38(42)37-39(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,42H,3-37H2,1-2H3,(H,43,44)
InChIKeyPZGNVXONZBNORS-UHFFFAOYSA-N
XLogP12.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.08
LogP ≤ 512.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[3-Carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid
CID 91532391
4-(Dodecylamino)-3-hydroxy-4-oxobutanoic acid
CID 11255074
3-Hydroxy-4-(octylamino)-4-oxobutanoic acid
CID 13734974
4-[[3-[[3-[3-Carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid
CID 18980711
4-Dodecyl-8-hexyl-3,9-dioxo-6-hydroxy-4,8-diaza-1,11-undecanedicarboxylic acid
CID 19702838
4-[[3-[3-Carboxypropanoyl(decyl)amino]-2-hydroxypropyl]-decylamino]-4-oxobutanoic acid
CID 19702850
Disodium;4-[[3-[(3-carboxylato-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoate
CID 19702854
4-[[3-[(3-Carboxy-2,3-dihydroxypropanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2,3-dihydroxy-4-oxobutanoic acid
CID 19702855
(2R,3R)-4-(dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid
CID 54253888
4-(Dodecylamino)-2,3-dihydroxy-4-oxobutanoic acid
CID 76114292
2,3,4,4-tetrahydroxy-N,N-dioctadecylbutanamide
CID 87386188
N,N-didodecyl-2,3,4-trihydroxybutanamide
CID 88195136

Frequently Asked Questions

What is the IUPAC name of 4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid (CID 139797949) is 4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C(O)CC(=O)O.
What is the InChIKey of 4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid?
The InChIKey is PZGNVXONZBNORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(40(45)38(42)37-39(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,42H,3-37H2,1-2H3,(H,43,44).
What are the key properties of 4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid?
4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid has a molecular weight of 638.08 g/mol, XLogP of 12.17, 37 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dioctadecylamino)-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 139797949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).