(3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C27H31NO3S — CID 59218459

IUPAC(3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC1(C)CCC(C)(C)c2cc(COc3ccc([C@@H](CC(=O)O)c4nccs4)cc3)ccc21
InChIInChI=1S/C27H31NO3S/c1-26(2)11-12-27(3,4)23-15-18(5-10-22(23)26)17-31-20-8-6-19(7-9-20)21(16-24(29)30)25-28-13-14-32-25/h5-10,13-15,21H,11-12,16-17H2,1-4H3,(H,29,30)/t21-/m1/s1
InChIKeyOHOVNVDAIPZOES-OAQYLSRUSA-N
MW449.62 g/mol
LogP6.68
Rot. Bonds7

About (3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

(3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 59218459) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is (3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID59218459
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC Name(3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCC1(C)CCC(C)(C)c2cc(COc3ccc([C@@H](CC(=O)O)c4nccs4)cc3)ccc21
InChIInChI=1S/C27H31NO3S/c1-26(2)11-12-27(3,4)23-15-18(5-10-22(23)26)17-31-20-8-6-19(7-9-20)21(16-24(29)30)25-28-13-14-32-25/h5-10,13-15,21H,11-12,16-17H2,1-4H3,(H,29,30)/t21-/m1/s1
InChIKeyOHOVNVDAIPZOES-OAQYLSRUSA-N
XLogP6.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of (3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 59218459) is (3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for (3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is CC1(C)CCC(C)(C)c2cc(COc3ccc([C@@H](CC(=O)O)c4nccs4)cc3)ccc21.
What is the InChIKey of (3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is OHOVNVDAIPZOES-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31NO3S/c1-26(2)11-12-27(3,4)23-15-18(5-10-22(23)26)17-31-20-8-6-19(7-9-20)21(16-24(29)30)25-28-13-14-32-25/h5-10,13-15,21H,11-12,16-17H2,1-4H3,(H,29,30)/t21-/m1/s1.
What are the key properties of (3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
(3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 449.62 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 59218459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).