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

C19H28INO4 — CID 172595063

IUPACethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(I)cc1)N(CCC(C)C)C(=O)OCC
InChIInChI=1S/C19H28INO4/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
InChIKeySUYJKSHPAVCGIR-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.27
Rot. Bonds9

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

ethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate (PubChem CID 172595063) has the molecular formula C19H28INO4 and a molecular weight of 461.34 g/mol. Its IUPAC name is ethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate
PubChem CID172595063
Molecular FormulaC19H28INO4
Molecular Weight461.34 g/mol
Exact Mass461.11
IUPAC Nameethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(I)cc1)N(CCC(C)C)C(=O)OCC
InChIInChI=1S/C19H28INO4/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
InChIKeySUYJKSHPAVCGIR-UHFFFAOYSA-N
XLogP4.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate?
The IUPAC name of ethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate (CID 172595063) is ethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate.
What is the SMILES notation for ethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate?
The canonical SMILES for ethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate is CCOC(=O)C(Cc1ccc(I)cc1)N(CCC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate?
The InChIKey is SUYJKSHPAVCGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28INO4/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 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate?
ethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate has a molecular weight of 461.34 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethoxycarbonyl(3-methylbutyl)amino]-3-(4-iodophenyl)propanoate is sourced from PubChem (CID 172595063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).