(Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol

C25H33NO9S — CID 70512216

IUPAC(Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOc1cc(S(C)=O)c(C)cc1OCCNCC(O)COc1ccccc1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H29NO5S.C4H4O4/c1-15-7-5-6-8-18(15)27-14-17(23)13-22-9-10-26-20-11-16(2)21(28(4)24)12-19(20)25-3;5-3(6)1-2-4(7)8/h5-8,11-12,17,22-23H,9-10,13-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOBUAZXUGAABWEH-BTJKTKAUSA-N
MW523.60 g/mol
LogP2.17
Rot. Bonds13

About (Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol

(Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 70512216) has the molecular formula C25H33NO9S and a molecular weight of 523.60 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID70512216
Molecular FormulaC25H33NO9S
Molecular Weight523.60 g/mol
Exact Mass523.19
IUPAC Name(Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOc1cc(S(C)=O)c(C)cc1OCCNCC(O)COc1ccccc1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H29NO5S.C4H4O4/c1-15-7-5-6-8-18(15)27-14-17(23)13-22-9-10-26-20-11-16(2)21(28(4)24)12-19(20)25-3;5-3(6)1-2-4(7)8/h5-8,11-12,17,22-23H,9-10,13-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOBUAZXUGAABWEH-BTJKTKAUSA-N
XLogP2.17
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(6-methoxy-3,4-dihydro-2H-thiochromen-7-yl)oxy]ethylamino]-3-(2-methylphenoxy)propan-2-ol
CID 70512318
(E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 11236443
1-(2-methylphenoxy)-3-(2-pyrazin-2-yloxyethylamino)propan-2-ol
CID 21333239
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethylurea
CID 83121216
4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid
CID 11144502
1-(3-methylbutylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60633605
(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-propoxypropan-2-ol
CID 125487777
1-(3-aminopropylamino)-3-(2-methylphenoxy)propan-2-ol
CID 62273853
1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(2-methylphenoxy)propan-2-ol
CID 62843457
(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7830763
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
1-(4-methylpentylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60745192

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol (CID 70512216) is (Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol is COc1cc(S(C)=O)c(C)cc1OCCNCC(O)COc1ccccc1C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is OBUAZXUGAABWEH-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H29NO5S.C4H4O4/c1-15-7-5-6-8-18(15)27-14-17(23)13-22-9-10-26-20-11-16(2)21(28(4)24)12-19(20)25-3;5-3(6)1-2-4(7)8/h5-8,11-12,17,22-23H,9-10,13-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol?
(Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 523.60 g/mol, XLogP of 2.17, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[2-(2-methoxy-5-methyl-4-methylsulfinylphenoxy)ethylamino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 70512216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).