tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate

C26H31ClFNO5 — CID 59607609

IUPACtert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CC(Cc1ccc(-c2cccc(Cl)c2)cc1F)NC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C26H31ClFNO5/c1-5-33-25(32)16-21(29-23(30)11-12-24(31)34-26(2,3)4)14-19-10-9-18(15-22(19)28)17-7-6-8-20(27)13-17/h6-10,13,15,21H,5,11-12,14,16H2,1-4H3,(H,29,30)
InChIKeyZSASIKHPTPDNBB-UHFFFAOYSA-N
MW491.99 g/mol
LogP5.25
Rot. Bonds10

About tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate

tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 59607609) has the molecular formula C26H31ClFNO5 and a molecular weight of 491.99 g/mol. Its IUPAC name is tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate
PubChem CID59607609
Molecular FormulaC26H31ClFNO5
Molecular Weight491.99 g/mol
Exact Mass491.19
IUPAC Nametert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CC(Cc1ccc(-c2cccc(Cl)c2)cc1F)NC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C26H31ClFNO5/c1-5-33-25(32)16-21(29-23(30)11-12-24(31)34-26(2,3)4)14-19-10-9-18(15-22(19)28)17-7-6-8-20(27)13-17/h6-10,13,15,21H,5,11-12,14,16H2,1-4H3,(H,29,30)
InChIKeyZSASIKHPTPDNBB-UHFFFAOYSA-N
XLogP5.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

(R)-4-(1-carboxy-3-(3'-chlorobiphenyl-4-yl)propan-2-ylamino)-4-oxobutanoic acid
CID 59607741
(2R,4S)-4-(3-carboxy-propionylamino)-5-(3'-chloro-biphenyl-4-yl)-2-methyl-pentanoic acid
CID 57335180
Catpb
CID 53308747
(4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 155516431
4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607602
4-[[(2R)-1-carboxy-3-[4-(3-chloro-5-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607723
(2S,4S)-4-(3-carboxy-propionylamino)-5-(3'-chloro-biphenyl-4-yl)-2-methyl-pentanoic acid
CID 68749792
4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607785
US8822534, Example 11-11
CID 59607890
US10744104, Example 2N
CID 71525956
(3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid
CID 76955654
US10744104, Example 5-14
CID 89543641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate (CID 59607609) is tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate is CCOC(=O)CC(Cc1ccc(-c2cccc(Cl)c2)cc1F)NC(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate?
The InChIKey is ZSASIKHPTPDNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFNO5/c1-5-33-25(32)16-21(29-23(30)11-12-24(31)34-26(2,3)4)14-19-10-9-18(15-22(19)28)17-7-6-8-20(27)13-17/h6-10,13,15,21H,5,11-12,14,16H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate?
tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 491.99 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 59607609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).