4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid

C37H70N2O11 — CID 139654490

IUPAC4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN(CC(O)CN(CCCCCCCCCCCC)C(=O)C(O)C(O)C(=O)OCC)C(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C37H70N2O11/c1-4-7-9-11-13-15-17-19-21-23-25-38(34(45)30(41)32(43)36(47)48)27-29(40)28-39(35(46)31(42)33(44)37(49)50-6-3)26-24-22-20-18-16-14-12-10-8-5-2/h29-33,40-44H,4-28H2,1-3H3,(H,47,48)
InChIKeyCFDRYJGCUCSPRZ-UHFFFAOYSA-N
MW718.97 g/mol
LogP3.94
Rot. Bonds33

About 4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid

4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 139654490) has the molecular formula C37H70N2O11 and a molecular weight of 718.97 g/mol. Its IUPAC name is 4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID139654490
Molecular FormulaC37H70N2O11
Molecular Weight718.97 g/mol
Exact Mass718.50
IUPAC Name4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCN(CC(O)CN(CCCCCCCCCCCC)C(=O)C(O)C(O)C(=O)OCC)C(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C37H70N2O11/c1-4-7-9-11-13-15-17-19-21-23-25-38(34(45)30(41)32(43)36(47)48)27-29(40)28-39(35(46)31(42)33(44)37(49)50-6-3)26-24-22-20-18-16-14-12-10-8-5-2/h29-33,40-44H,4-28H2,1-3H3,(H,47,48)
InChIKeyCFDRYJGCUCSPRZ-UHFFFAOYSA-N
XLogP3.94
TPSA205.37 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.97
LogP ≤ 53.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-[[3-[3-Carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid
CID 18980711
2-[2-[[3-[(3-Carboxy-5-ethoxy-3-hydroxy-5-oxopentanoyl)-dodecylamino]-2-hydroxypropyl]-dodecylamino]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 19702817
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
4-(Diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid
CID 139709442
4-(Dioctadecylamino)-3-hydroxy-4-oxobutanoic acid
CID 139797949
4-(Didecylamino)-2,3-dihydroxy-4-oxobutanoic acid
CID 139797950
Acetyl 4-[dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoate
CID 139889644
Acetyl 4-[decyl(methyl)amino]-3-hydroxy-4-oxobutanoate
CID 139889645
4-[Dodecyl(ethyl)amino]-3-hydroxy-4-oxobutanoic acid
CID 139889648
Acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate
CID 139889651
4-[Dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoic acid
CID 139889655

Frequently Asked Questions

What is the IUPAC name of 4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid (CID 139654490) is 4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid is CCCCCCCCCCCCN(CC(O)CN(CCCCCCCCCCCC)C(=O)C(O)C(O)C(=O)OCC)C(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is CFDRYJGCUCSPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N2O11/c1-4-7-9-11-13-15-17-19-21-23-25-38(34(45)30(41)32(43)36(47)48)27-29(40)28-39(35(46)31(42)33(44)37(49)50-6-3)26-24-22-20-18-16-14-12-10-8-5-2/h29-33,40-44H,4-28H2,1-3H3,(H,47,48).
What are the key properties of 4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid?
4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 718.97 g/mol, XLogP of 3.94, 33 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 139654490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).