3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C32H39F2NO5S — CID 11692797

IUPAC3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSCc1ccc(OCc2ccc(C34CC5CC(CC(C5)C3)C4)c(F)c2)cc1F)C(=O)O
InChIInChI=1S/C32H39F2NO5S/c1-31(2,3)40-30(38)35-28(29(36)37)18-41-17-23-5-6-24(12-26(23)33)39-16-19-4-7-25(27(34)11-19)32-13-20-8-21(14-32)10-22(9-20)15-32/h4-7,11-12,20-22,28H,8-10,13-18H2,1-3H3,(H,35,38)(H,36,37)
InChIKeyJMNUUPWZGPBYDJ-UHFFFAOYSA-N
MW587.73 g/mol
LogP7.22
Rot. Bonds10

About 3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11692797) has the molecular formula C32H39F2NO5S and a molecular weight of 587.73 g/mol. Its IUPAC name is 3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11692797
Molecular FormulaC32H39F2NO5S
Molecular Weight587.73 g/mol
Exact Mass587.25
IUPAC Name3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSCc1ccc(OCc2ccc(C34CC5CC(CC(C5)C3)C4)c(F)c2)cc1F)C(=O)O
InChIInChI=1S/C32H39F2NO5S/c1-31(2,3)40-30(38)35-28(29(36)37)18-41-17-23-5-6-24(12-26(23)33)39-16-19-4-7-25(27(34)11-19)32-13-20-8-21(14-32)10-22(9-20)15-32/h4-7,11-12,20-22,28H,8-10,13-18H2,1-3H3,(H,35,38)(H,36,37)
InChIKeyJMNUUPWZGPBYDJ-UHFFFAOYSA-N
XLogP7.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11685466
3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11664503
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104980138
3-[(4-chloro-3-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 107881650
3-[(3,5-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 105403730
3-[(2,6-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104984956
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11713318
tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 42631389
tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42632031
3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880366

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 11692797) is 3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CSCc1ccc(OCc2ccc(C34CC5CC(CC(C5)C3)C4)c(F)c2)cc1F)C(=O)O.
What is the InChIKey of 3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JMNUUPWZGPBYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2NO5S/c1-31(2,3)40-30(38)35-28(29(36)37)18-41-17-23-5-6-24(12-26(23)33)39-16-19-4-7-25(27(34)11-19)32-13-20-8-21(14-32)10-22(9-20)15-32/h4-7,11-12,20-22,28H,8-10,13-18H2,1-3H3,(H,35,38)(H,36,37).
What are the key properties of 3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 587.73 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11692797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).