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

C36H46FNO5S — CID 11664503

IUPAC3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)c(C(C)(C)C)c2)cc1F)C(=O)O
InChIInChI=1S/C36H46FNO5S/c1-34(2,3)28-14-24(9-10-27(28)36-16-21-11-22(17-36)13-23(12-21)18-36)31(39)25-7-8-26(29(37)15-25)19-44-20-30(32(40)41)38-33(42)43-35(4,5)6/h7-10,14-15,21-23,30H,11-13,16-20H2,1-6H3,(H,38,42)(H,40,41)
InChIKeyACIMFOKVWYJLKY-UHFFFAOYSA-N
MW623.83 g/mol
LogP8.03
Rot. Bonds9

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

3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11664503) has the molecular formula C36H46FNO5S and a molecular weight of 623.83 g/mol. Its IUPAC name is 3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11664503
Molecular FormulaC36H46FNO5S
Molecular Weight623.83 g/mol
Exact Mass623.31
IUPAC Name3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)c(C(C)(C)C)c2)cc1F)C(=O)O
InChIInChI=1S/C36H46FNO5S/c1-34(2,3)28-14-24(9-10-27(28)36-16-21-11-22(17-36)13-23(12-21)18-36)31(39)25-7-8-26(29(37)15-25)19-44-20-30(32(40)41)38-33(42)43-35(4,5)6/h7-10,14-15,21-23,30H,11-13,16-20H2,1-6H3,(H,38,42)(H,40,41)
InChIKeyACIMFOKVWYJLKY-UHFFFAOYSA-N
XLogP8.03
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.83
LogP ≤ 58.03
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-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11692797
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104980138
3-[(2,6-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104984956
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
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11650333
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-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881326
(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170168089

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 11664503) is 3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)c(C(C)(C)C)c2)cc1F)C(=O)O.
What is the InChIKey of 3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ACIMFOKVWYJLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46FNO5S/c1-34(2,3)28-14-24(9-10-27(28)36-16-21-11-22(17-36)13-23(12-21)18-36)31(39)25-7-8-26(29(37)15-25)19-44-20-30(32(40)41)38-33(42)43-35(4,5)6/h7-10,14-15,21-23,30H,11-13,16-20H2,1-6H3,(H,38,42)(H,40,41).
What are the key properties of 3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[[4-[4-(1-adamantyl)-3-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 623.83 g/mol, XLogP of 8.03, 9 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-tert-butylbenzoyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11664503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).