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

C28H28N2O6S — CID 70226121

IUPAC(4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCOC(=O)c1cc(-c2ccc(OCc3ccsc3)cc2O[C@@H](CCC(=O)O)c2ccccc2C)nn1C
InChIInChI=1S/C28H28N2O6S/c1-18-6-4-5-7-21(18)25(10-11-27(31)32)36-26-14-20(35-16-19-12-13-37-17-19)8-9-22(26)23-15-24(28(33)34-3)30(2)29-23/h4-9,12-15,17,25H,10-11,16H2,1-3H3,(H,31,32)/t25-/m0/s1
InChIKeyMQBUNWDAJKMKGJ-VWLOTQADSA-N
MW520.61 g/mol
LogP5.81
Rot. Bonds11

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

(4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 70226121) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is (4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name(4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID70226121
Molecular FormulaC28H28N2O6S
Molecular Weight520.61 g/mol
Exact Mass520.17
IUPAC Name(4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCOC(=O)c1cc(-c2ccc(OCc3ccsc3)cc2O[C@@H](CCC(=O)O)c2ccccc2C)nn1C
InChIInChI=1S/C28H28N2O6S/c1-18-6-4-5-7-21(18)25(10-11-27(31)32)36-26-14-20(35-16-19-12-13-37-17-19)8-9-22(26)23-15-24(28(33)34-3)30(2)29-23/h4-9,12-15,17,25H,10-11,16H2,1-3H3,(H,31,32)/t25-/m0/s1
InChIKeyMQBUNWDAJKMKGJ-VWLOTQADSA-N
XLogP5.81
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223709
3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 70226036
(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
CID 70226668
(4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223861
4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 22010205
(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-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
CID 10692031
(4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223727
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
ethyl 1-methyl-3-(2-phenylmethoxyphenyl)pyrazole-5-carboxylate
CID 169144581

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of (4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (CID 70226121) is (4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for (4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for (4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is COC(=O)c1cc(-c2ccc(OCc3ccsc3)cc2O[C@@H](CCC(=O)O)c2ccccc2C)nn1C.
What is the InChIKey of (4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is MQBUNWDAJKMKGJ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-18-6-4-5-7-21(18)25(10-11-27(31)32)36-26-14-20(35-16-19-12-13-37-17-19)8-9-22(26)23-15-24(28(33)34-3)30(2)29-23/h4-9,12-15,17,25H,10-11,16H2,1-3H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
(4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid has a molecular weight of 520.61 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 70226121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).