(2-aminoacetyl) 4-(hexadecanoylamino)benzoate

C25H40N2O4 — CID 170428361

IUPAC(2-aminoacetyl) 4-(hexadecanoylamino)benzoate
SMILESCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)OC(=O)CN)cc1
InChIInChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(28)27-22-18-16-21(17-19-22)25(30)31-24(29)20-26/h16-19H,2-15,20,26H2,1H3,(H,27,28)
InChIKeyHBSDJAZMSQBPDI-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.75
Rot. Bonds17

About (2-aminoacetyl) 4-(hexadecanoylamino)benzoate

(2-aminoacetyl) 4-(hexadecanoylamino)benzoate (PubChem CID 170428361) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is (2-aminoacetyl) 4-(hexadecanoylamino)benzoate.

Molecular Properties

Compound Name(2-aminoacetyl) 4-(hexadecanoylamino)benzoate
PubChem CID170428361
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Name(2-aminoacetyl) 4-(hexadecanoylamino)benzoate
SMILESCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)OC(=O)CN)cc1
InChIInChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(28)27-22-18-16-21(17-19-22)25(30)31-24(29)20-26/h16-19H,2-15,20,26H2,1H3,(H,27,28)
InChIKeyHBSDJAZMSQBPDI-UHFFFAOYSA-N
XLogP5.75
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
butyl 4-(decanoylamino)benzoate
CID 3404776
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
CID 102213434
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
N,N-dimethyl-4-(octanoylamino)benzamide
CID 17231205
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-[4-[(octanoylamino)carbamoyl]phenyl]pentanamide
CID 4958829

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl) 4-(hexadecanoylamino)benzoate?
The IUPAC name of (2-aminoacetyl) 4-(hexadecanoylamino)benzoate (CID 170428361) is (2-aminoacetyl) 4-(hexadecanoylamino)benzoate.
What is the SMILES notation for (2-aminoacetyl) 4-(hexadecanoylamino)benzoate?
The canonical SMILES for (2-aminoacetyl) 4-(hexadecanoylamino)benzoate is CCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)OC(=O)CN)cc1.
What is the InChIKey of (2-aminoacetyl) 4-(hexadecanoylamino)benzoate?
The InChIKey is HBSDJAZMSQBPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(28)27-22-18-16-21(17-19-22)25(30)31-24(29)20-26/h16-19H,2-15,20,26H2,1H3,(H,27,28).
What are the key properties of (2-aminoacetyl) 4-(hexadecanoylamino)benzoate?
(2-aminoacetyl) 4-(hexadecanoylamino)benzoate has a molecular weight of 432.61 g/mol, XLogP of 5.75, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl) 4-(hexadecanoylamino)benzoate is sourced from PubChem (CID 170428361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).