4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid

C17H23NO5S — CID 145098333

IUPAC4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid
SMILESCNc1ccc(COC=S)c(CCC2CC(O)CC(C(=O)O)O2)c1
InChIInChI=1S/C17H23NO5S/c1-18-13-4-2-12(9-22-10-24)11(6-13)3-5-15-7-14(19)8-16(23-15)17(20)21/h2,4,6,10,14-16,18-19H,3,5,7-9H2,1H3,(H,20,21)
InChIKeyCMDVQCROORGRBC-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.13
Rot. Bonds8

About 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid

4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid (PubChem CID 145098333) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid
PubChem CID145098333
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid
SMILESCNc1ccc(COC=S)c(CCC2CC(O)CC(C(=O)O)O2)c1
InChIInChI=1S/C17H23NO5S/c1-18-13-4-2-12(9-22-10-24)11(6-13)3-5-15-7-14(19)8-16(23-15)17(20)21/h2,4,6,10,14-16,18-19H,3,5,7-9H2,1H3,(H,20,21)
InChIKeyCMDVQCROORGRBC-UHFFFAOYSA-N
XLogP2.13
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid
CID 170738909
6-[2-[5-[[2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid
CID 170595731
6-[2-[5-[[2-[[2-[[(Z)-4-amino-5-[amino(3-sulfopropyl)amino]-3-(2,5-dioxopyrrol-1-yl)pent-4-enoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-4-hydroxyoxane-2-carboxylic acid
CID 146490378
1-[5-(methylamino)-2-(2-methylpropanoyloxymethyl)benzoyl]azetidine-3-carboxylic acid
CID 178048701
(2S,3S,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(formyloxymethyl)phenyl]ethyl]-3,5-dihydroxyoxane-2-carboxylic acid
CID 166777965
4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid
CID 176680138
(6R)-6-[2-[5-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-2-(formyloxymethyl)phenyl]ethynyl]-4-hydroxyoxane-2-carboxylic acid
CID 146474355
6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine
CID 143959155
4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 171804662
6-[4-[[4-amino-2-(methylamino)butanoyl]amino]-2-(difluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 142554150
4-hydroxy-6-methoxyoxane-2-carboxylic acid
CID 123154768
CID 145317547
CID 145317547

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid (CID 145098333) is 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid is CNc1ccc(COC=S)c(CCC2CC(O)CC(C(=O)O)O2)c1.
What is the InChIKey of 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid?
The InChIKey is CMDVQCROORGRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-18-13-4-2-12(9-22-10-24)11(6-13)3-5-15-7-14(19)8-16(23-15)17(20)21/h2,4,6,10,14-16,18-19H,3,5,7-9H2,1H3,(H,20,21).
What are the key properties of 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid?
4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid is sourced from PubChem (CID 145098333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).