[(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate

C31H61NO4 — CID 173279708

IUPAC[(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H](C)CO
InChIInChI=1S/C31H61NO4/c1-4-6-8-10-12-14-15-17-19-21-23-25-31(35)36-29(26-30(34)32-28(3)27-33)24-22-20-18-16-13-11-9-7-5-2/h28-29,33H,4-27H2,1-3H3,(H,32,34)/t28-,29-/m1/s1
InChIKeyAGGQMQJOWMZZDJ-FQLXRVMXSA-N
MW511.83 g/mol
LogP8.41
Rot. Bonds27

About [(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate

[(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate (PubChem CID 173279708) has the molecular formula C31H61NO4 and a molecular weight of 511.83 g/mol. Its IUPAC name is [(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
PubChem CID173279708
Molecular FormulaC31H61NO4
Molecular Weight511.83 g/mol
Exact Mass511.46
IUPAC Name[(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H](C)CO
InChIInChI=1S/C31H61NO4/c1-4-6-8-10-12-14-15-17-19-21-23-25-31(35)36-29(26-30(34)32-28(3)27-33)24-22-20-18-16-13-11-9-7-5-2/h28-29,33H,4-27H2,1-3H3,(H,32,34)/t28-,29-/m1/s1
InChIKeyAGGQMQJOWMZZDJ-FQLXRVMXSA-N
XLogP8.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate
CID 164504297
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate
CID 164503561
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate
CID 164504327
[1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate
CID 164508943
[(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 158953155
[(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate
CID 54512274
[1-(hexan-3-ylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 57001271
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
The IUPAC name of [(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate (CID 173279708) is [(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate.
What is the SMILES notation for [(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
The canonical SMILES for [(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H](C)CO.
What is the InChIKey of [(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
The InChIKey is AGGQMQJOWMZZDJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H61NO4/c1-4-6-8-10-12-14-15-17-19-21-23-25-31(35)36-29(26-30(34)32-28(3)27-33)24-22-20-18-16-13-11-9-7-5-2/h28-29,33H,4-27H2,1-3H3,(H,32,34)/t28-,29-/m1/s1.
What are the key properties of [(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
[(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate has a molecular weight of 511.83 g/mol, XLogP of 8.41, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate is sourced from PubChem (CID 173279708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).