[2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate

C22H44N2O5 — CID 101219690

IUPAC[2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)NC(=O)CN
InChIInChI=1S/C22H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)29-19-22(17-25,18-26)24-20(27)16-23/h25-26H,2-19,23H2,1H3,(H,24,27)
InChIKeyVSFGSTBNDJMMBR-UHFFFAOYSA-N
MW416.60 g/mol
LogP2.81
Rot. Bonds20

About [2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate

[2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate (PubChem CID 101219690) has the molecular formula C22H44N2O5 and a molecular weight of 416.60 g/mol. Its IUPAC name is [2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate.

Molecular Properties

Compound Name[2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate
PubChem CID101219690
Molecular FormulaC22H44N2O5
Molecular Weight416.60 g/mol
Exact Mass416.33
IUPAC Name[2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)NC(=O)CN
InChIInChI=1S/C22H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)29-19-22(17-25,18-26)24-20(27)16-23/h25-26H,2-19,23H2,1H3,(H,24,27)
InChIKeyVSFGSTBNDJMMBR-UHFFFAOYSA-N
XLogP2.81
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate
CID 25270103
4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 134205292
[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
CID 173442555
[3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate
CID 102336416
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25269776
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25270442
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786

Frequently Asked Questions

What is the IUPAC name of [2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate?
The IUPAC name of [2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate (CID 101219690) is [2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate.
What is the SMILES notation for [2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate?
The canonical SMILES for [2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)NC(=O)CN.
What is the InChIKey of [2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate?
The InChIKey is VSFGSTBNDJMMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)29-19-22(17-25,18-26)24-20(27)16-23/h25-26H,2-19,23H2,1H3,(H,24,27).
What are the key properties of [2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate?
[2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate has a molecular weight of 416.60 g/mol, XLogP of 2.81, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate is sourced from PubChem (CID 101219690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).