3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid

C23H28O5S — CID 174495542

IUPAC3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(C)(C)SCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H28O5S/c1-22(2,3)28-21(26)19(20(24)25)23(4,5)29-15-16-10-9-13-18(14-16)27-17-11-7-6-8-12-17/h6-14,19H,15H2,1-5H3,(H,24,25)
InChIKeyUWSFHOSMHRBCFK-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.53
Rot. Bonds8

About 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid

3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid (PubChem CID 174495542) has the molecular formula C23H28O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid
PubChem CID174495542
Molecular FormulaC23H28O5S
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(C)(C)SCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H28O5S/c1-22(2,3)28-21(26)19(20(24)25)23(4,5)29-15-16-10-9-13-18(14-16)27-17-11-7-6-8-12-17/h6-14,19H,15H2,1-5H3,(H,24,25)
InChIKeyUWSFHOSMHRBCFK-UHFFFAOYSA-N
XLogP5.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate
CID 141090207
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
tert-butyl N-(3-oxopropyl)-N-[(3-phenoxyphenyl)methyl]carbamate
CID 156706671
tert-butyl N-(3-oxopropyl)-N-[2-(3-phenoxyphenyl)ethyl]carbamate
CID 156706633
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
1-hydroxy-1-[5-[(3-phenoxyphenyl)methylsulfanyl]pent-3-yn-2-yl]urea
CID 23185301
(3-phenoxyphenyl)methyl 2-ethyl-4,4-dimethylhexanoate
CID 154979450
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
(2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 120510625

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid (CID 174495542) is 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid is CC(C)(C)OC(=O)C(C(=O)O)C(C)(C)SCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid?
The InChIKey is UWSFHOSMHRBCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5S/c1-22(2,3)28-21(26)19(20(24)25)23(4,5)29-15-16-10-9-13-18(14-16)27-17-11-7-6-8-12-17/h6-14,19H,15H2,1-5H3,(H,24,25).
What are the key properties of 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid?
3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid has a molecular weight of 416.54 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-phenoxyphenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 174495542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).