ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate

C19H28ClNO4 — CID 172595089

IUPACethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)N(CCC(C)C)C(=O)OCC
InChIInChI=1S/C19H28ClNO4/c1-5-24-18(22)17(13-15-7-9-16(20)10-8-15)21(12-11-14(3)4)19(23)25-6-2/h7-10,14,17H,5-6,11-13H2,1-4H3
InChIKeyPGTRWFDTMRVLEK-UHFFFAOYSA-N
MW369.89 g/mol
LogP4.32
Rot. Bonds9

About ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate

ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate (PubChem CID 172595089) has the molecular formula C19H28ClNO4 and a molecular weight of 369.89 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate
PubChem CID172595089
Molecular FormulaC19H28ClNO4
Molecular Weight369.89 g/mol
Exact Mass369.17
IUPAC Nameethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)N(CCC(C)C)C(=O)OCC
InChIInChI=1S/C19H28ClNO4/c1-5-24-18(22)17(13-15-7-9-16(20)10-8-15)21(12-11-14(3)4)19(23)25-6-2/h7-10,14,17H,5-6,11-13H2,1-4H3
InChIKeyPGTRWFDTMRVLEK-UHFFFAOYSA-N
XLogP4.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate (CID 172595089) is ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate is CCOC(=O)C(Cc1ccc(Cl)cc1)N(CCC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate?
The InChIKey is PGTRWFDTMRVLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO4/c1-5-24-18(22)17(13-15-7-9-16(20)10-8-15)21(12-11-14(3)4)19(23)25-6-2/h7-10,14,17H,5-6,11-13H2,1-4H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate?
ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate has a molecular weight of 369.89 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-[ethoxycarbonyl(3-methylbutyl)amino]propanoate is sourced from PubChem (CID 172595089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).