[(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate

C64H126N2O8 — CID 158953155

IUPAC[(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(C)CCO.CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NCCCCO
InChIInChI=1S/2C32H63NO4/c1-4-6-8-10-12-14-15-17-19-21-23-25-32(36)37-30(28-31(35)33-29(3)26-27-34)24-22-20-18-16-13-11-9-7-5-2;1-3-5-7-9-11-13-14-16-18-20-22-26-32(36)37-30(29-31(35)33-27-23-24-28-34)25-21-19-17-15-12-10-8-6-4-2/h29-30,34H,4-28H2,1-3H3,(H,33,35);30,34H,3-29H2,1-2H3,(H,33,35)/t29?,30-;30-/m11/s1
InChIKeyJLRKIVMVOVKFOR-LQXKBLMPSA-N
MW1051.72 g/mol
LogP17.60
Rot. Bonds57

About [(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate

[(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate (PubChem CID 158953155) has the molecular formula C64H126N2O8 and a molecular weight of 1051.72 g/mol. Its IUPAC name is [(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
PubChem CID158953155
Molecular FormulaC64H126N2O8
Molecular Weight1051.72 g/mol
Exact Mass1050.95
IUPAC Name[(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(C)CCO.CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NCCCCO
InChIInChI=1S/2C32H63NO4/c1-4-6-8-10-12-14-15-17-19-21-23-25-32(36)37-30(28-31(35)33-29(3)26-27-34)24-22-20-18-16-13-11-9-7-5-2;1-3-5-7-9-11-13-14-16-18-20-22-26-32(36)37-30(29-31(35)33-27-23-24-28-34)25-21-19-17-15-12-10-8-6-4-2/h29-30,34H,4-28H2,1-3H3,(H,33,35);30,34H,3-29H2,1-2H3,(H,33,35)/t29?,30-;30-/m11/s1
InChIKeyJLRKIVMVOVKFOR-LQXKBLMPSA-N
XLogP17.60
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds57
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.72
LogP ≤ 517.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate with MolForge

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Related Compounds

[1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 22053169
[1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 22053242
[(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 173279708
[1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate
CID 87328402
(2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid
CID 54384255
[(3R)-1-[[1-hydroxy-4-[[5-hydroxy-4-[[(3R)-3-hydroxytetradecanoyl]amino]pentyl]amino]-4-oxobutyl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 151450449
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate
CID 164504327
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate
CID 164503561
[1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate
CID 164508943
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate
CID 164504297
[1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 57001271
[(3S,6R)-1-hydroxy-3-methyl-4-oxoheptadecan-6-yl] decanoate
CID 173256071

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate?
The IUPAC name of [(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate (CID 158953155) is [(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate.
What is the SMILES notation for [(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate?
The canonical SMILES for [(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NC(C)CCO.CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NCCCCO.
What is the InChIKey of [(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate?
The InChIKey is JLRKIVMVOVKFOR-LQXKBLMPSA-N. The full InChI is InChI=1S/2C32H63NO4/c1-4-6-8-10-12-14-15-17-19-21-23-25-32(36)37-30(28-31(35)33-29(3)26-27-34)24-22-20-18-16-13-11-9-7-5-2;1-3-5-7-9-11-13-14-16-18-20-22-26-32(36)37-30(29-31(35)33-27-23-24-28-34)25-21-19-17-15-12-10-8-6-4-2/h29-30,34H,4-28H2,1-3H3,(H,33,35);30,34H,3-29H2,1-2H3,(H,33,35)/t29?,30-;30-/m11/s1.
What are the key properties of [(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate?
[(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate has a molecular weight of 1051.72 g/mol, XLogP of 17.60, 57 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate is sourced from PubChem (CID 158953155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).