(4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

C27H25NO7S — CID 70223709

IUPAC(4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCOC(=O)c1coc(-c2ccc(OCc3ccsc3)cc2O[C@@H](CCC(=O)O)c2ccccc2C)n1
InChIInChI=1S/C27H25NO7S/c1-17-5-3-4-6-20(17)23(9-10-25(29)30)35-24-13-19(33-14-18-11-12-36-16-18)7-8-21(24)26-28-22(15-34-26)27(31)32-2/h3-8,11-13,15-16,23H,9-10,14H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyIDOFSYITZZNWGX-QHCPKHFHSA-N
MW507.56 g/mol
LogP6.06
Rot. Bonds11

About (4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

(4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 70223709) has the molecular formula C27H25NO7S and a molecular weight of 507.56 g/mol. Its IUPAC name is (4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name(4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID70223709
Molecular FormulaC27H25NO7S
Molecular Weight507.56 g/mol
Exact Mass507.14
IUPAC Name(4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCOC(=O)c1coc(-c2ccc(OCc3ccsc3)cc2O[C@@H](CCC(=O)O)c2ccccc2C)n1
InChIInChI=1S/C27H25NO7S/c1-17-5-3-4-6-20(17)23(9-10-25(29)30)35-24-13-19(33-14-18-11-12-36-16-18)7-8-21(24)26-28-22(15-34-26)27(31)32-2/h3-8,11-13,15-16,23H,9-10,14H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyIDOFSYITZZNWGX-QHCPKHFHSA-N
XLogP6.06
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70226121
(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
CID 70226668
3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 70226036
4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 22010205
(4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223861
(4R)-4-[2-(3-carboxypropanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223777
ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
CID 23204093
(4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223727
(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
CID 10692031
methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate
CID 23204306
ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate
CID 54459702
methyl 5-[2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791660

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of (4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (CID 70223709) is (4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for (4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for (4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is COC(=O)c1coc(-c2ccc(OCc3ccsc3)cc2O[C@@H](CCC(=O)O)c2ccccc2C)n1.
What is the InChIKey of (4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is IDOFSYITZZNWGX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25NO7S/c1-17-5-3-4-6-20(17)23(9-10-25(29)30)35-24-13-19(33-14-18-11-12-36-16-18)7-8-21(24)26-28-22(15-34-26)27(31)32-2/h3-8,11-13,15-16,23H,9-10,14H2,1-2H3,(H,29,30)/t23-/m0/s1.
What are the key properties of (4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
(4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid has a molecular weight of 507.56 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 70223709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).