3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid

C25H33NO5S — CID 90909511

IUPAC3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid
SMILESCCNC1Cc2ccc(SC(C)(C)C(C)=O)cc2C1.C[C@@H](Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H23NOS.C9H10O4/c1-5-17-14-8-12-6-7-15(10-13(12)9-14)19-16(3,4)11(2)18;1-6(9(11)12)13-8-4-2-7(10)3-5-8/h6-7,10,14,17H,5,8-9H2,1-4H3;2-6,10H,1H3,(H,11,12)/t;6-/m.1/s1
InChIKeyHYRIXJLJHIYJQI-FCXZQVPUSA-N
MW459.61 g/mol
LogP4.47
Rot. Bonds8

About 3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid

3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid (PubChem CID 90909511) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is 3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid.

Molecular Properties

Compound Name3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid
PubChem CID90909511
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Name3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid
SMILESCCNC1Cc2ccc(SC(C)(C)C(C)=O)cc2C1.C[C@@H](Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H23NOS.C9H10O4/c1-5-17-14-8-12-6-7-15(10-13(12)9-14)19-16(3,4)11(2)18;1-6(9(11)12)13-8-4-2-7(10)3-5-8/h6-7,10,14,17H,5,8-9H2,1-4H3;2-6,10H,1H3,(H,11,12)/t;6-/m.1/s1
InChIKeyHYRIXJLJHIYJQI-FCXZQVPUSA-N
XLogP4.47
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

butyl 2-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-2-methylpropanoate
CID 69467556
tert-butyl 2-methyl-2-[[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]propanoate
CID 68861315
2-hydroxy-2-phenoxypropanoic acid;2-(4-hydroxyphenoxy)propanoic acid
CID 158122104
2-[4-[2-[4-(1-carboxyethoxy)phenyl]propan-2-yl]phenoxy]propanoic acid
CID 110193293
2-[[6-(ethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
CID 141135951
2-hydroxy-3-phenoxypropanoic acid;2-(4-hydroxyphenoxy)propanoic acid
CID 126650060
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
2-(3-hydroxy-4-methylphenoxy)propanoic acid
CID 90064680
2-[4-(cyclopropylcarbamoyl)phenoxy]propanoic acid
CID 82021009
2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid
CID 55182410
3-fluorobenzonitrile;2-(4-hydroxyphenoxy)propanoic acid
CID 157355506
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid?
The IUPAC name of 3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid (CID 90909511) is 3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid.
What is the SMILES notation for 3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid?
The canonical SMILES for 3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid is CCNC1Cc2ccc(SC(C)(C)C(C)=O)cc2C1.C[C@@H](Oc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid?
The InChIKey is HYRIXJLJHIYJQI-FCXZQVPUSA-N. The full InChI is InChI=1S/C16H23NOS.C9H10O4/c1-5-17-14-8-12-6-7-15(10-13(12)9-14)19-16(3,4)11(2)18;1-6(9(11)12)13-8-4-2-7(10)3-5-8/h6-7,10,14,17H,5,8-9H2,1-4H3;2-6,10H,1H3,(H,11,12)/t;6-/m.1/s1.
What are the key properties of 3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid?
3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid has a molecular weight of 459.61 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)-2,3-dihydro-1H-inden-5-yl]sulfanyl]-3-methylbutan-2-one;(2R)-2-(4-hydroxyphenoxy)propanoic acid is sourced from PubChem (CID 90909511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).