[1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate

C24H46N2O6 — CID 89070649

IUPAC[1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CNCCCCC(N)C(=O)OC)COC(C)=O
InChIInChI=1S/C24H46N2O6/c1-4-5-6-7-8-9-10-11-12-16-23(28)32-21(19-31-20(2)27)18-26-17-14-13-15-22(25)24(29)30-3/h21-22,26H,4-19,25H2,1-3H3
InChIKeyPZTOKUBFFAPVCC-UHFFFAOYSA-N
MW458.64 g/mol
LogP3.64
Rot. Bonds21

About [1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate

[1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate (PubChem CID 89070649) has the molecular formula C24H46N2O6 and a molecular weight of 458.64 g/mol. Its IUPAC name is [1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate.

Molecular Properties

Compound Name[1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate
PubChem CID89070649
Molecular FormulaC24H46N2O6
Molecular Weight458.64 g/mol
Exact Mass458.34
IUPAC Name[1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CNCCCCC(N)C(=O)OC)COC(C)=O
InChIInChI=1S/C24H46N2O6/c1-4-5-6-7-8-9-10-11-12-16-23(28)32-21(19-31-20(2)27)18-26-17-14-13-15-22(25)24(29)30-3/h21-22,26H,4-19,25H2,1-3H3
InChIKeyPZTOKUBFFAPVCC-UHFFFAOYSA-N
XLogP3.64
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[(5-amino-6-methoxy-6-oxohexyl)amino]-2-hydroxypropyl] docosanoate
CID 91226065
[2-octadec-9-enoyloxy-3-(octadecylamino)propyl] octadec-9-enoate
CID 54356459
(1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate
CID 14451250
(1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate
CID 138248511
(1-acetyloxy-3-hydroxypropan-2-yl) docosanoate
CID 138137930
[3-[(5-amino-6-ethoxy-6-oxohexyl)amino]-2-hydroxypropyl] dodecanoate
CID 59440017
[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate
CID 158850979
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate
CID 90863170
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate?
The IUPAC name of [1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate (CID 89070649) is [1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate.
What is the SMILES notation for [1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate?
The canonical SMILES for [1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(CNCCCCC(N)C(=O)OC)COC(C)=O.
What is the InChIKey of [1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate?
The InChIKey is PZTOKUBFFAPVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O6/c1-4-5-6-7-8-9-10-11-12-16-23(28)32-21(19-31-20(2)27)18-26-17-14-13-15-22(25)24(29)30-3/h21-22,26H,4-19,25H2,1-3H3.
What are the key properties of [1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate?
[1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate has a molecular weight of 458.64 g/mol, XLogP of 3.64, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-3-[(5-amino-6-methoxy-6-oxohexyl)amino]propan-2-yl] dodecanoate is sourced from PubChem (CID 89070649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).