[2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate

C27H43NO5 — CID 57100243

IUPAC[2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate
SMILESCC(C)CCCCCCCCCCCC(N)CCC(=O)OCC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C27H43NO5/c1-22(2)15-11-8-6-4-3-5-7-9-14-18-24(28)19-20-25(29)32-21-26(30)33-27(31)23-16-12-10-13-17-23/h10,12-13,16-17,22,24H,3-9,11,14-15,18-21,28H2,1-2H3
InChIKeyFLJLECJLLKDULG-UHFFFAOYSA-N
MW461.64 g/mol
LogP5.97
Rot. Bonds18

About [2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate

[2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate (PubChem CID 57100243) has the molecular formula C27H43NO5 and a molecular weight of 461.64 g/mol. Its IUPAC name is [2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate.

Molecular Properties

Compound Name[2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate
PubChem CID57100243
Molecular FormulaC27H43NO5
Molecular Weight461.64 g/mol
Exact Mass461.31
IUPAC Name[2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate
SMILESCC(C)CCCCCCCCCCCC(N)CCC(=O)OCC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C27H43NO5/c1-22(2)15-11-8-6-4-3-5-7-9-14-18-24(28)19-20-25(29)32-21-26(30)33-27(31)23-16-12-10-13-17-23/h10,12-13,16-17,22,24H,3-9,11,14-15,18-21,28H2,1-2H3
InChIKeyFLJLECJLLKDULG-UHFFFAOYSA-N
XLogP5.97
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-amino-3-methylpentanoic benzoic anhydride
CID 46229344
1-Amino-5-benzoyloxypentane
CID 12416416
Benzoic acid, 3-(2-(1-ethylpropyl)piperidino)propyl ester, hydrochloride
CID 49087
Benzoic acid, 2-(isononylideneamino)-, methyl ester
CID 6437284
Methyl 4-(2-aminopropyl)benzoate hydrochloride
CID 19974350
Ethyl 3-(2-aminoethyl)benzoate hydrochloride
CID 22751422
[(3S)-3-amino-5-methyl-2-oxohexyl] 2,6-dimethylbenzoate
CID 44421176
Ethyl 3-(2-aminoethyl)benzoate
CID 12919507
Methyl 2-(3-aminocyclobutyl)benzoate hydrochloride
CID 138040809
Aminobutyl benzoate
CID 12416415
trans-4-Aminocyclohexyl benzoate
CID 24827569
6-Aminohexyl benzoate
CID 25257820

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate?
The IUPAC name of [2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate (CID 57100243) is [2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate.
What is the SMILES notation for [2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate?
The canonical SMILES for [2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate is CC(C)CCCCCCCCCCCC(N)CCC(=O)OCC(=O)OC(=O)c1ccccc1.
What is the InChIKey of [2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate?
The InChIKey is FLJLECJLLKDULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO5/c1-22(2)15-11-8-6-4-3-5-7-9-14-18-24(28)19-20-25(29)32-21-26(30)33-27(31)23-16-12-10-13-17-23/h10,12-13,16-17,22,24H,3-9,11,14-15,18-21,28H2,1-2H3.
What are the key properties of [2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate?
[2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate has a molecular weight of 461.64 g/mol, XLogP of 5.97, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-16-methylheptadecanoyl)oxyacetyl] benzoate is sourced from PubChem (CID 57100243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).