ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate

C18H22FNO6 — CID 155929769

IUPACethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC(=O)c1ccc(F)cc1)NC(=O)CCC(=O)OC
InChIInChI=1S/C18H22FNO6/c1-3-26-18(24)14(20-16(22)10-11-17(23)25-2)8-9-15(21)12-4-6-13(19)7-5-12/h4-7,14H,3,8-11H2,1-2H3,(H,20,22)/t14-/m0/s1
InChIKeyBYNOTNVBHRTNRW-AWEZNQCLSA-N
MW367.37 g/mol
LogP1.79
Rot. Bonds10

About ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate

ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate (PubChem CID 155929769) has the molecular formula C18H22FNO6 and a molecular weight of 367.37 g/mol. Its IUPAC name is ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate
PubChem CID155929769
Molecular FormulaC18H22FNO6
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Nameethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC(=O)c1ccc(F)cc1)NC(=O)CCC(=O)OC
InChIInChI=1S/C18H22FNO6/c1-3-26-18(24)14(20-16(22)10-11-17(23)25-2)8-9-15(21)12-4-6-13(19)7-5-12/h4-7,14H,3,8-11H2,1-2H3,(H,20,22)/t14-/m0/s1
InChIKeyBYNOTNVBHRTNRW-AWEZNQCLSA-N
XLogP1.79
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate?
The IUPAC name of ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate (CID 155929769) is ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate.
What is the SMILES notation for ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate?
The canonical SMILES for ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate is CCOC(=O)[C@H](CCC(=O)c1ccc(F)cc1)NC(=O)CCC(=O)OC.
What is the InChIKey of ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate?
The InChIKey is BYNOTNVBHRTNRW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22FNO6/c1-3-26-18(24)14(20-16(22)10-11-17(23)25-2)8-9-15(21)12-4-6-13(19)7-5-12/h4-7,14H,3,8-11H2,1-2H3,(H,20,22)/t14-/m0/s1.
What are the key properties of ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate?
ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate has a molecular weight of 367.37 g/mol, XLogP of 1.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate is sourced from PubChem (CID 155929769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).