4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid

C28H33NO4S2 — CID 54584751

IUPAC4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid
SMILESCc1nc(C(=O)[C@@H](C)Oc2ccc(SCCCCCc3ccccc3)cc2)sc1CCCC(=O)O
InChIInChI=1S/C28H33NO4S2/c1-20-25(13-9-14-26(30)31)35-28(29-20)27(32)21(2)33-23-15-17-24(18-16-23)34-19-8-4-7-12-22-10-5-3-6-11-22/h3,5-6,10-11,15-18,21H,4,7-9,12-14,19H2,1-2H3,(H,30,31)/t21-/m1/s1
InChIKeyRWIZIVMQIZHTSD-OAQYLSRUSA-N
MW511.71 g/mol
LogP7.01
Rot. Bonds15

About 4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid

4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid (PubChem CID 54584751) has the molecular formula C28H33NO4S2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid
PubChem CID54584751
Molecular FormulaC28H33NO4S2
Molecular Weight511.71 g/mol
Exact Mass511.19
IUPAC Name4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid
SMILESCc1nc(C(=O)[C@@H](C)Oc2ccc(SCCCCCc3ccccc3)cc2)sc1CCCC(=O)O
InChIInChI=1S/C28H33NO4S2/c1-20-25(13-9-14-26(30)31)35-28(29-20)27(32)21(2)33-23-15-17-24(18-16-23)34-19-8-4-7-12-22-10-5-3-6-11-22/h3,5-6,10-11,15-18,21H,4,7-9,12-14,19H2,1-2H3,(H,30,31)/t21-/m1/s1
InChIKeyRWIZIVMQIZHTSD-OAQYLSRUSA-N
XLogP7.01
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid (CID 54584751) is 4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid is Cc1nc(C(=O)[C@@H](C)Oc2ccc(SCCCCCc3ccccc3)cc2)sc1CCCC(=O)O.
What is the InChIKey of 4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is RWIZIVMQIZHTSD-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33NO4S2/c1-20-25(13-9-14-26(30)31)35-28(29-20)27(32)21(2)33-23-15-17-24(18-16-23)34-19-8-4-7-12-22-10-5-3-6-11-22/h3,5-6,10-11,15-18,21H,4,7-9,12-14,19H2,1-2H3,(H,30,31)/t21-/m1/s1.
What are the key properties of 4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid?
4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 511.71 g/mol, XLogP of 7.01, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-2-[(2R)-2-[4-(5-phenylpentylsulfanyl)phenoxy]propanoyl]-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 54584751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).