2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid

C29H28N2O4S — CID 78058045

IUPAC2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid
SMILESCc1nsc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C29H28N2O4S/c1-18-25(30-28(34)35-19(2)20-8-6-5-7-9-20)26(36-31-18)23-12-10-21(11-13-23)22-14-16-24(17-15-22)29(3,4)27(32)33/h5-17,19H,1-4H3,(H,30,34)(H,32,33)
InChIKeyPCIGLHRHGALNFI-UHFFFAOYSA-N
MW500.62 g/mol
LogP7.46
Rot. Bonds7

About 2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid

2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid (PubChem CID 78058045) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid
PubChem CID78058045
Molecular FormulaC29H28N2O4S
Molecular Weight500.62 g/mol
Exact Mass500.18
IUPAC Name2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid
SMILESCc1nsc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C29H28N2O4S/c1-18-25(30-28(34)35-19(2)20-8-6-5-7-9-20)26(36-31-18)23-12-10-21(11-13-23)22-14-16-24(17-15-22)29(3,4)27(32)33/h5-17,19H,1-4H3,(H,30,34)(H,32,33)
InChIKeyPCIGLHRHGALNFI-UHFFFAOYSA-N
XLogP7.46
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid (CID 78058045) is 2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid is Cc1nsc(-c2ccc(-c3ccc(C(C)(C)C(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid?
The InChIKey is PCIGLHRHGALNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-18-25(30-28(34)35-19(2)20-8-6-5-7-9-20)26(36-31-18)23-12-10-21(11-13-23)22-14-16-24(17-15-22)29(3,4)27(32)33/h5-17,19H,1-4H3,(H,30,34)(H,32,33).
What are the key properties of 2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid?
2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid has a molecular weight of 500.62 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 78058045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).