(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid

C27H36O5 — CID 135779871

IUPAC(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid
SMILESCCCCC(C[C@H](CCc1ccc(Oc2ccccc2)cc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36O5/c1-5-6-10-22(26(30)32-27(2,3)4)19-21(25(28)29)16-13-20-14-17-24(18-15-20)31-23-11-8-7-9-12-23/h7-9,11-12,14-15,17-18,21-22H,5-6,10,13,16,19H2,1-4H3,(H,28,29)/t21-,22?/m0/s1
InChIKeyUWZICPVXTVIGSF-HMTLIYDFSA-N
MW440.58 g/mol
LogP6.65
Rot. Bonds12

About (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid

(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid (PubChem CID 135779871) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid
PubChem CID135779871
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid
SMILESCCCCC(C[C@H](CCc1ccc(Oc2ccccc2)cc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H36O5/c1-5-6-10-22(26(30)32-27(2,3)4)19-21(25(28)29)16-13-20-14-17-24(18-15-20)31-23-11-8-7-9-12-23/h7-9,11-12,14-15,17-18,21-22H,5-6,10,13,16,19H2,1-4H3,(H,28,29)/t21-,22?/m0/s1
InChIKeyUWZICPVXTVIGSF-HMTLIYDFSA-N
XLogP6.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate
CID 10554425
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid
CID 135756426
2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid
CID 70102781
tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoate
CID 10839606
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate
CID 10698879
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
CID 90367502
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate
CID 10579155
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate
CID 22864805
phenyl 2-ethylhexanoate
CID 11106897
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid?
The IUPAC name of (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid (CID 135779871) is (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid.
What is the SMILES notation for (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid?
The canonical SMILES for (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid is CCCCC(C[C@H](CCc1ccc(Oc2ccccc2)cc1)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid?
The InChIKey is UWZICPVXTVIGSF-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H36O5/c1-5-6-10-22(26(30)32-27(2,3)4)19-21(25(28)29)16-13-20-14-17-24(18-15-20)31-23-11-8-7-9-12-23/h7-9,11-12,14-15,17-18,21-22H,5-6,10,13,16,19H2,1-4H3,(H,28,29)/t21-,22?/m0/s1.
What are the key properties of (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid?
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid has a molecular weight of 440.58 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid is sourced from PubChem (CID 135779871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).