(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid

C20H21ClO3 — CID 15389685

IUPAC(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C20H21ClO3/c1-13(2)11-17(20(23)24)12-19(22)16-5-3-14(4-6-16)15-7-9-18(21)10-8-15/h3-10,13,17H,11-12H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyYXAFYKXURXCEHJ-KRWDZBQOSA-N
MW344.84 g/mol
LogP5.33
Rot. Bonds7

About (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid

(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid (PubChem CID 15389685) has the molecular formula C20H21ClO3 and a molecular weight of 344.84 g/mol. Its IUPAC name is (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
PubChem CID15389685
Molecular FormulaC20H21ClO3
Molecular Weight344.84 g/mol
Exact Mass344.12
IUPAC Name(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C20H21ClO3/c1-13(2)11-17(20(23)24)12-19(22)16-5-3-14(4-6-16)15-7-9-18(21)10-8-15/h3-10,13,17H,11-12H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyYXAFYKXURXCEHJ-KRWDZBQOSA-N
XLogP5.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.84
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 139887967
(2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid
CID 54327915
1-[4-(4-chlorophenyl)phenyl]-4-methyl-2-(3-phenylpropyl)pentan-1-one
CID 54348896
(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid
CID 159818166
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 67805260
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-3-phenylpentanoic acid
CID 70063150
2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid
CID 70097340
4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid
CID 139902391
(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
CID 7010070
2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-[3-(diethylcarbamoyl)anilino]-4-oxobutanoic acid
CID 10142773
[(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid
CID 159025022
4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
CID 24835772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid (CID 15389685) is (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid is CC(C)C[C@@H](CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid?
The InChIKey is YXAFYKXURXCEHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21ClO3/c1-13(2)11-17(20(23)24)12-19(22)16-5-3-14(4-6-16)15-7-9-18(21)10-8-15/h3-10,13,17H,11-12H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid?
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid has a molecular weight of 344.84 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid is sourced from PubChem (CID 15389685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).