methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate

C23H25ClFNO5 — CID 59607592

IUPACmethyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cc(F)cc(Cl)c2)cc1)NC(=O)CCC(=O)OC
InChIInChI=1S/C23H25ClFNO5/c1-3-31-23(29)14-20(26-21(27)8-9-22(28)30-2)10-15-4-6-16(7-5-15)17-11-18(24)13-19(25)12-17/h4-7,11-13,20H,3,8-10,14H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyJHNZFOYPRVHJHQ-HXUWFJFHSA-N
MW449.91 g/mol
LogP4.08
Rot. Bonds10

About methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 59607592) has the molecular formula C23H25ClFNO5 and a molecular weight of 449.91 g/mol. Its IUPAC name is methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate
PubChem CID59607592
Molecular FormulaC23H25ClFNO5
Molecular Weight449.91 g/mol
Exact Mass449.14
IUPAC Namemethyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cc(F)cc(Cl)c2)cc1)NC(=O)CCC(=O)OC
InChIInChI=1S/C23H25ClFNO5/c1-3-31-23(29)14-20(26-21(27)8-9-22(28)30-2)10-15-4-6-16(7-5-15)17-11-18(24)13-19(25)12-17/h4-7,11-13,20H,3,8-10,14H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyJHNZFOYPRVHJHQ-HXUWFJFHSA-N
XLogP4.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-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-(2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607671
4-[[(2R)-1-carboxy-3-[4-(3-chloro-5-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607723
US8822534, Example 5-4
CID 59607748
(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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate (CID 59607592) is methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate is CCOC(=O)C[C@@H](Cc1ccc(-c2cc(F)cc(Cl)c2)cc1)NC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate?
The InChIKey is JHNZFOYPRVHJHQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25ClFNO5/c1-3-31-23(29)14-20(26-21(27)8-9-22(28)30-2)10-15-4-6-16(7-5-15)17-11-18(24)13-19(25)12-17/h4-7,11-13,20H,3,8-10,14H2,1-2H3,(H,26,27)/t20-/m1/s1.
What are the key properties of methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate?
methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 449.91 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 59607592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).