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

C31H37F2NO4S — CID 11685466

IUPAC3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSCc1ccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)c(F)c2)cc1F)C(=O)O
InChIInChI=1S/C31H37F2NO4S/c1-30(2,3)38-29(37)34-27(28(35)36)17-39-16-23-5-4-21(11-25(23)32)22-6-7-24(26(33)12-22)31-13-18-8-19(14-31)10-20(9-18)15-31/h4-7,11-12,18-20,27H,8-10,13-17H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyMHMXZVLJVBFVHX-UHFFFAOYSA-N
MW557.70 g/mol
LogP7.31
Rot. Bonds8

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

3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11685466) has the molecular formula C31H37F2NO4S and a molecular weight of 557.70 g/mol. Its IUPAC name is 3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11685466
Molecular FormulaC31H37F2NO4S
Molecular Weight557.70 g/mol
Exact Mass557.24
IUPAC Name3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSCc1ccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)c(F)c2)cc1F)C(=O)O
InChIInChI=1S/C31H37F2NO4S/c1-30(2,3)38-29(37)34-27(28(35)36)17-39-16-23-5-4-21(11-25(23)32)22-6-7-24(26(33)12-22)31-13-18-8-19(14-31)10-20(9-18)15-31/h4-7,11-12,18-20,27H,8-10,13-17H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyMHMXZVLJVBFVHX-UHFFFAOYSA-N
XLogP7.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[4-(1-adamantyl)-3-fluorophenyl]methoxy]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11692797
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-[(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
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-phenyl-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]methylsulfanyl]propanoic acid
CID 90995084
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
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 66972690
tert-butyl N-[(2S)-1-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42632031

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 11685466) is 3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CSCc1ccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)c(F)c2)cc1F)C(=O)O.
What is the InChIKey of 3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is MHMXZVLJVBFVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2NO4S/c1-30(2,3)38-29(37)34-27(28(35)36)17-39-16-23-5-4-21(11-25(23)32)22-6-7-24(26(33)12-22)31-13-18-8-19(14-31)10-20(9-18)15-31/h4-7,11-12,18-20,27H,8-10,13-17H2,1-3H3,(H,34,37)(H,35,36).
What are the key properties of 3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 557.70 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(1-adamantyl)-3-fluorophenyl]-2-fluorophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11685466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).