ethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate

C20H27ClN2O4 — CID 59619570

IUPACethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate
SMILESCCOC(=O)C(C)C1CCC(c2ccc(NC(=O)C(=O)CN)c(Cl)c2)CC1
InChIInChI=1S/C20H27ClN2O4/c1-3-27-20(26)12(2)13-4-6-14(7-5-13)15-8-9-17(16(21)10-15)23-19(25)18(24)11-22/h8-10,12-14H,3-7,11,22H2,1-2H3,(H,23,25)
InChIKeyAURZRCKOUUMPDF-UHFFFAOYSA-N
MW394.90 g/mol
LogP3.28
Rot. Bonds7

About ethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate

ethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate (PubChem CID 59619570) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is ethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate
PubChem CID59619570
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Nameethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate
SMILESCCOC(=O)C(C)C1CCC(c2ccc(NC(=O)C(=O)CN)c(Cl)c2)CC1
InChIInChI=1S/C20H27ClN2O4/c1-3-27-20(26)12(2)13-4-6-14(7-5-13)15-8-9-17(16(21)10-15)23-19(25)18(24)11-22/h8-10,12-14H,3-7,11,22H2,1-2H3,(H,23,25)
InChIKeyAURZRCKOUUMPDF-UHFFFAOYSA-N
XLogP3.28
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate?
The IUPAC name of ethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate (CID 59619570) is ethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate.
What is the SMILES notation for ethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate?
The canonical SMILES for ethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate is CCOC(=O)C(C)C1CCC(c2ccc(NC(=O)C(=O)CN)c(Cl)c2)CC1.
What is the InChIKey of ethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate?
The InChIKey is AURZRCKOUUMPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-3-27-20(26)12(2)13-4-6-14(7-5-13)15-8-9-17(16(21)10-15)23-19(25)18(24)11-22/h8-10,12-14H,3-7,11,22H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate?
ethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate has a molecular weight of 394.90 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[(3-amino-2-oxopropanoyl)amino]-3-chlorophenyl]cyclohexyl]propanoate is sourced from PubChem (CID 59619570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).