[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

C22H24FNO6 — CID 2383446

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc(F)cc2)C(C)C)c1
InChIInChI=1S/C22H24FNO6/c1-13(2)20(22(27)30-12-19(25)14-5-7-16(23)8-6-14)24-21(26)15-9-17(28-3)11-18(10-15)29-4/h5-11,13,20H,12H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyLEUCJKQKWAPGEK-FQEVSTJZSA-N
MW417.43 g/mol
LogP3.02
Rot. Bonds9

About [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 2383446) has the molecular formula C22H24FNO6 and a molecular weight of 417.43 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID2383446
Molecular FormulaC22H24FNO6
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc(F)cc2)C(C)C)c1
InChIInChI=1S/C22H24FNO6/c1-13(2)20(22(27)30-12-19(25)14-5-7-16(23)8-6-14)24-21(26)15-9-17(28-3)11-18(10-15)29-4/h5-11,13,20H,12H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyLEUCJKQKWAPGEK-FQEVSTJZSA-N
XLogP3.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (CID 2383446) is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc(F)cc2)C(C)C)c1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is LEUCJKQKWAPGEK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24FNO6/c1-13(2)20(22(27)30-12-19(25)14-5-7-16(23)8-6-14)24-21(26)15-9-17(28-3)11-18(10-15)29-4/h5-11,13,20H,12H2,1-4H3,(H,24,26)/t20-/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 417.43 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 2383446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).