ethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate

C23H36N2O6 — CID 3111056

IUPACethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate
SMILESCCCCCCCCCCCC(=O)NC(C(=O)OCC)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H36N2O6/c1-3-5-6-7-8-9-10-11-12-16-20(26)24-21(23(28)31-4-2)22(27)18-14-13-15-19(17-18)25(29)30/h13-15,17,21-22,27H,3-12,16H2,1-2H3,(H,24,26)
InChIKeyVMCKKOOTXRMOCD-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.60
Rot. Bonds16

About ethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate

ethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate (PubChem CID 3111056) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate
PubChem CID3111056
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Nameethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate
SMILESCCCCCCCCCCCC(=O)NC(C(=O)OCC)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H36N2O6/c1-3-5-6-7-8-9-10-11-12-16-20(26)24-21(23(28)31-4-2)22(27)18-14-13-15-19(17-18)25(29)30/h13-15,17,21-22,27H,3-12,16H2,1-2H3,(H,24,26)
InChIKeyVMCKKOOTXRMOCD-UHFFFAOYSA-N
XLogP4.60
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate (CID 3111056) is ethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate is CCCCCCCCCCCC(=O)NC(C(=O)OCC)C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate?
The InChIKey is VMCKKOOTXRMOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O6/c1-3-5-6-7-8-9-10-11-12-16-20(26)24-21(23(28)31-4-2)22(27)18-14-13-15-19(17-18)25(29)30/h13-15,17,21-22,27H,3-12,16H2,1-2H3,(H,24,26).
What are the key properties of ethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate?
ethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate has a molecular weight of 436.55 g/mol, XLogP of 4.60, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dodecanoylamino)-3-hydroxy-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 3111056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).