4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid

C20H39NO6 — CID 139709442

IUPAC4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid
SMILESCCCCCCCCCCC(O)COC(C(=O)N(CC)CC)C(O)C(=O)O
InChIInChI=1S/C20H39NO6/c1-4-7-8-9-10-11-12-13-14-16(22)15-27-18(17(23)20(25)26)19(24)21(5-2)6-3/h16-18,22-23H,4-15H2,1-3H3,(H,25,26)
InChIKeyYHERMBAHSZBOQI-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.58
Rot. Bonds17

About 4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid

4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid (PubChem CID 139709442) has the molecular formula C20H39NO6 and a molecular weight of 389.53 g/mol. Its IUPAC name is 4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid
PubChem CID139709442
Molecular FormulaC20H39NO6
Molecular Weight389.53 g/mol
Exact Mass389.28
IUPAC Name4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid
SMILESCCCCCCCCCCC(O)COC(C(=O)N(CC)CC)C(O)C(=O)O
InChIInChI=1S/C20H39NO6/c1-4-7-8-9-10-11-12-13-14-16(22)15-27-18(17(23)20(25)26)19(24)21(5-2)6-3/h16-18,22-23H,4-15H2,1-3H3,(H,25,26)
InChIKeyYHERMBAHSZBOQI-UHFFFAOYSA-N
XLogP2.58
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Undecyl 4-[(1-dodecoxy-3-hydroxy-1-oxopropan-2-yl)amino]-2,3-dihydroxy-4-oxobutanoate
CID 44315571
(2R,3R)-2,3-diacetyloxy-4-(decylamino)-4-oxobutanoic acid
CID 53777776
(2R,3R)-2,3-diacetyloxy-4-(dodecylamino)-4-oxobutanoic acid
CID 54486528
Dodecyl 4-[(1-dodecoxy-3-hydroxy-1-oxopropan-2-yl)amino]-2,3-dihydroxy-4-oxobutanoate
CID 88027497
[3-Carboxy-2-(1-hydroxyhexadecan-2-yloxy)propyl]-trimethylazanium
CID 101003583
4-[Dodecyl-[3-[dodecyl-(4-ethoxy-2,3-dihydroxy-4-oxobutanoyl)amino]-2-hydroxypropyl]amino]-2,3-dihydroxy-4-oxobutanoic acid
CID 139654490
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
Acetyl 4-[dodecyl(2-hydroxyethyl)amino]-3-hydroxy-4-oxobutanoate
CID 139889651
Acetyl 4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoate
CID 139889656
Acetyl 4-[ethyl(tetradecyl)amino]-3-hydroxy-4-oxobutanoate
CID 139889661

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid (CID 139709442) is 4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid is CCCCCCCCCCC(O)COC(C(=O)N(CC)CC)C(O)C(=O)O.
What is the InChIKey of 4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid?
The InChIKey is YHERMBAHSZBOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO6/c1-4-7-8-9-10-11-12-13-14-16(22)15-27-18(17(23)20(25)26)19(24)21(5-2)6-3/h16-18,22-23H,4-15H2,1-3H3,(H,25,26).
What are the key properties of 4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid?
4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid has a molecular weight of 389.53 g/mol, XLogP of 2.58, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-hydroxy-3-(2-hydroxydodecoxy)-4-oxobutanoic acid is sourced from PubChem (CID 139709442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).