[(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate

C64H126N4O9 — CID 161300221

IUPAC[(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCNC(=O)[C@@H](N)CO.CCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C39H76N2O5.C25H50N2O4/c1-4-7-10-13-15-17-18-20-21-24-27-30-37(43)41-36(34-42)39(45)40-33-32-35(29-26-23-12-9-6-3)46-38(44)31-28-25-22-19-16-14-11-8-5-2;1-3-5-7-9-10-11-12-14-16-18-24(29)31-22(17-15-13-8-6-4-2)19-20-27-25(30)23(26)21-28/h35-36,42H,4-34H2,1-3H3,(H,40,45)(H,41,43);22-23,28H,3-21,26H2,1-2H3,(H,27,30)/t35-,36+;22-,23+/m11/s1
InChIKeyVHMVPXSYPJIKAZ-XLIXTEDHSA-N
MW1095.73 g/mol
LogP14.87
Rot. Bonds57

About [(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate

[(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate (PubChem CID 161300221) has the molecular formula C64H126N4O9 and a molecular weight of 1095.73 g/mol. Its IUPAC name is [(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate
PubChem CID161300221
Molecular FormulaC64H126N4O9
Molecular Weight1095.73 g/mol
Exact Mass1094.95
IUPAC Name[(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCNC(=O)[C@@H](N)CO.CCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C39H76N2O5.C25H50N2O4/c1-4-7-10-13-15-17-18-20-21-24-27-30-37(43)41-36(34-42)39(45)40-33-32-35(29-26-23-12-9-6-3)46-38(44)31-28-25-22-19-16-14-11-8-5-2;1-3-5-7-9-10-11-12-14-16-18-24(29)31-22(17-15-13-8-6-4-2)19-20-27-25(30)23(26)21-28/h35-36,42H,4-34H2,1-3H3,(H,40,45)(H,41,43);22-23,28H,3-21,26H2,1-2H3,(H,27,30)/t35-,36+;22-,23+/m11/s1
InChIKeyVHMVPXSYPJIKAZ-XLIXTEDHSA-N
XLogP14.87
TPSA206.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds57
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.73
LogP ≤ 514.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate with MolForge

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Related Compounds

3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid
CID 164507899
dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate
CID 166163644
[(3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxotetradecan-3-yl] decanoate
CID 54512274
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
[(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;tert-butyl (4S)-4-[[(3R)-3-dodecanoyloxydecyl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 157200015
2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid
CID 164501325
1-hydroxytetradecan-2-yl octanoate
CID 10546211
undecan-5-yl hexanoate
CID 89466850

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate?
The IUPAC name of [(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate (CID 161300221) is [(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate.
What is the SMILES notation for [(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate?
The canonical SMILES for [(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CCNC(=O)[C@@H](N)CO.CCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)NCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate?
The InChIKey is VHMVPXSYPJIKAZ-XLIXTEDHSA-N. The full InChI is InChI=1S/C39H76N2O5.C25H50N2O4/c1-4-7-10-13-15-17-18-20-21-24-27-30-37(43)41-36(34-42)39(45)40-33-32-35(29-26-23-12-9-6-3)46-38(44)31-28-25-22-19-16-14-11-8-5-2;1-3-5-7-9-10-11-12-14-16-18-24(29)31-22(17-15-13-8-6-4-2)19-20-27-25(30)23(26)21-28/h35-36,42H,4-34H2,1-3H3,(H,40,45)(H,41,43);22-23,28H,3-21,26H2,1-2H3,(H,27,30)/t35-,36+;22-,23+/m11/s1.
What are the key properties of [(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate?
[(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate has a molecular weight of 1095.73 g/mol, XLogP of 14.87, 57 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate is sourced from PubChem (CID 161300221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).