(3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C23H25NO3S — CID 86281674

IUPAC(3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(C(C)(C)C)cc1-c1cccc([C@H](CC(=O)O)c2nccs2)c1
InChIInChI=1S/C23H25NO3S/c1-23(2,3)17-8-9-20(27-4)18(13-17)15-6-5-7-16(12-15)19(14-21(25)26)22-24-10-11-28-22/h5-13,19H,14H2,1-4H3,(H,25,26)/t19-/m0/s1
InChIKeyMQMSFGOOPJPNIL-IBGZPJMESA-N
MW395.52 g/mol
LogP5.72
Rot. Bonds6

About (3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

(3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 86281674) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is (3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID86281674
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name(3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(C(C)(C)C)cc1-c1cccc([C@H](CC(=O)O)c2nccs2)c1
InChIInChI=1S/C23H25NO3S/c1-23(2,3)17-8-9-20(27-4)18(13-17)15-6-5-7-16(12-15)19(14-21(25)26)22-24-10-11-28-22/h5-13,19H,14H2,1-4H3,(H,25,26)/t19-/m0/s1
InChIKeyMQMSFGOOPJPNIL-IBGZPJMESA-N
XLogP5.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of (3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 86281674) is (3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is COc1ccc(C(C)(C)C)cc1-c1cccc([C@H](CC(=O)O)c2nccs2)c1.
What is the InChIKey of (3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is MQMSFGOOPJPNIL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25NO3S/c1-23(2,3)17-8-9-20(27-4)18(13-17)15-6-5-7-16(12-15)19(14-21(25)26)22-24-10-11-28-22/h5-13,19H,14H2,1-4H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
(3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 395.52 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86281674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).