(3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid

C24H26N2O4S — CID 89291690

IUPAC(3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESCc1ccc(C2=NC(C)C(COc3ccc([C@H](CC(=O)O)C4=NOCC4)cc3)S2)cc1
InChIInChI=1S/C24H26N2O4S/c1-15-3-5-18(6-4-15)24-25-16(2)22(31-24)14-29-19-9-7-17(8-10-19)20(13-23(27)28)21-11-12-30-26-21/h3-10,16,20,22H,11-14H2,1-2H3,(H,27,28)/t16?,20-,22?/m0/s1
InChIKeyKCXZPYHZUVHCHD-BRFBUHTJSA-N
MW438.55 g/mol
LogP4.66
Rot. Bonds8

About (3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid

(3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 89291690) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is (3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
PubChem CID89291690
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name(3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESCc1ccc(C2=NC(C)C(COc3ccc([C@H](CC(=O)O)C4=NOCC4)cc3)S2)cc1
InChIInChI=1S/C24H26N2O4S/c1-15-3-5-18(6-4-15)24-25-16(2)22(31-24)14-29-19-9-7-17(8-10-19)20(13-23(27)28)21-11-12-30-26-21/h3-10,16,20,22H,11-14H2,1-2H3,(H,27,28)/t16?,20-,22?/m0/s1
InChIKeyKCXZPYHZUVHCHD-BRFBUHTJSA-N
XLogP4.66
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (CID 89291690) is (3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is Cc1ccc(C2=NC(C)C(COc3ccc([C@H](CC(=O)O)C4=NOCC4)cc3)S2)cc1.
What is the InChIKey of (3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is KCXZPYHZUVHCHD-BRFBUHTJSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-15-3-5-18(6-4-15)24-25-16(2)22(31-24)14-29-19-9-7-17(8-10-19)20(13-23(27)28)21-11-12-30-26-21/h3-10,16,20,22H,11-14H2,1-2H3,(H,27,28)/t16?,20-,22?/m0/s1.
What are the key properties of (3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
(3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 438.55 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 89291690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).