methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate

C23H28N2O5 — CID 11165830

IUPACmethyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate
SMILESCCc1ccc(Oc2ccc(C(=O)NCCCCC(=O)NCC(=O)OC)cc2)cc1
InChIInChI=1S/C23H28N2O5/c1-3-17-7-11-19(12-8-17)30-20-13-9-18(10-14-20)23(28)24-15-5-4-6-21(26)25-16-22(27)29-2/h7-14H,3-6,15-16H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyNJQPNHGLEHEGAE-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.23
Rot. Bonds11

About methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate

methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate (PubChem CID 11165830) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate
PubChem CID11165830
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namemethyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate
SMILESCCc1ccc(Oc2ccc(C(=O)NCCCCC(=O)NCC(=O)OC)cc2)cc1
InChIInChI=1S/C23H28N2O5/c1-3-17-7-11-19(12-8-17)30-20-13-9-18(10-14-20)23(28)24-15-5-4-6-21(26)25-16-22(27)29-2/h7-14H,3-6,15-16H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyNJQPNHGLEHEGAE-UHFFFAOYSA-N
XLogP3.23
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate?
The IUPAC name of methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate (CID 11165830) is methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate.
What is the SMILES notation for methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate?
The canonical SMILES for methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate is CCc1ccc(Oc2ccc(C(=O)NCCCCC(=O)NCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate?
The InChIKey is NJQPNHGLEHEGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-3-17-7-11-19(12-8-17)30-20-13-9-18(10-14-20)23(28)24-15-5-4-6-21(26)25-16-22(27)29-2/h7-14H,3-6,15-16H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate?
methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate has a molecular weight of 412.49 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[4-(4-ethylphenoxy)benzoyl]amino]pentanoylamino]acetate is sourced from PubChem (CID 11165830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).