[(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate

C27H52N2O5 — CID 54512274

IUPAC[(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO)C(N)=O)OC(=O)CCCCCCCCC
InChIInChI=1S/C27H52N2O5/c1-3-5-7-9-11-12-14-15-17-19-23(21-25(31)29-24(22-30)27(28)33)34-26(32)20-18-16-13-10-8-6-4-2/h23-24,30H,3-22H2,1-2H3,(H2,28,33)(H,29,31)/t23-,24+/m1/s1
InChIKeyYJYVMNYRRVOOPY-RPWUZVMVSA-N
MW484.72 g/mol
LogP5.31
Rot. Bonds24

About [(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate

[(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate (PubChem CID 54512274) has the molecular formula C27H52N2O5 and a molecular weight of 484.72 g/mol. Its IUPAC name is [(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate.

Molecular Properties

Compound Name[(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate
PubChem CID54512274
Molecular FormulaC27H52N2O5
Molecular Weight484.72 g/mol
Exact Mass484.39
IUPAC Name[(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO)C(N)=O)OC(=O)CCCCCCCCC
InChIInChI=1S/C27H52N2O5/c1-3-5-7-9-11-12-14-15-17-19-23(21-25(31)29-24(22-30)27(28)33)34-26(32)20-18-16-13-10-8-6-4-2/h23-24,30H,3-22H2,1-2H3,(H2,28,33)(H,29,31)/t23-,24+/m1/s1
InChIKeyYJYVMNYRRVOOPY-RPWUZVMVSA-N
XLogP5.31
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate with MolForge

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Related Compounds

[(3R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 173279708
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate
CID 164503561
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate
CID 164504297
[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
6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid
CID 137374127
[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-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate?
The IUPAC name of [(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate (CID 54512274) is [(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate.
What is the SMILES notation for [(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate?
The canonical SMILES for [(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate is CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO)C(N)=O)OC(=O)CCCCCCCCC.
What is the InChIKey of [(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate?
The InChIKey is YJYVMNYRRVOOPY-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H52N2O5/c1-3-5-7-9-11-12-14-15-17-19-23(21-25(31)29-24(22-30)27(28)33)34-26(32)20-18-16-13-10-8-6-4-2/h23-24,30H,3-22H2,1-2H3,(H2,28,33)(H,29,31)/t23-,24+/m1/s1.
What are the key properties of [(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate?
[(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate has a molecular weight of 484.72 g/mol, XLogP of 5.31, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate is sourced from PubChem (CID 54512274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).