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

C22H30N2O7S — CID 170738909

IUPAC4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid
SMILESCCC(=O)NC(C)C(=O)Nc1ccc(COC=S)c(CCC2CC(O)CC(C(=O)O)O2)c1
InChIInChI=1S/C22H30N2O7S/c1-3-20(26)23-13(2)21(27)24-16-6-4-15(11-30-12-32)14(8-16)5-7-18-9-17(25)10-19(31-18)22(28)29/h4,6,8,12-13,17-19,25H,3,5,7,9-11H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)
InChIKeyFLCTVMWDKUEMNS-UHFFFAOYSA-N
MW466.56 g/mol
LogP1.94
Rot. Bonds11

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

4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid (PubChem CID 170738909) has the molecular formula C22H30N2O7S and a molecular weight of 466.56 g/mol. Its IUPAC name is 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid
PubChem CID170738909
Molecular FormulaC22H30N2O7S
Molecular Weight466.56 g/mol
Exact Mass466.18
IUPAC Name4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid
SMILESCCC(=O)NC(C)C(=O)Nc1ccc(COC=S)c(CCC2CC(O)CC(C(=O)O)O2)c1
InChIInChI=1S/C22H30N2O7S/c1-3-20(26)23-13(2)21(27)24-16-6-4-15(11-30-12-32)14(8-16)5-7-18-9-17(25)10-19(31-18)22(28)29/h4,6,8,12-13,17-19,25H,3,5,7,9-11H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)
InChIKeyFLCTVMWDKUEMNS-UHFFFAOYSA-N
XLogP1.94
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-(methylamino)phenyl]ethyl]oxane-2-carboxylic acid
CID 145098333
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
(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
(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
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
6-[4-[2-(6-aminohexanoylamino)pent-4-ynoylamino]-2-(fluoromethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 142554166
(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxo-3-phosphanylcyclopentyl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methyl-2-sulfanylpropanoyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138645532
(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 161172982
(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[2-[(3R,5R)-3-(2,5-dioxopyrrol-1-yl)-5-[5-[2-(2-methoxyethoxy)ethoxy]-3-oxopentyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 156680522
2-[[(2S,4S)-1-[2-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfinate
CID 167244821
(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2-methylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146519193
(2S,3S,4R,5R,6S)-6-[2-[5-[[(2S)-2-[[(2S)-2-[[2-[(3S,5S)-3-(2,5-dioxo-3-phosphanylpyrrolidin-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(2-methylsulfanylacetyl)oxymethyl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146256119

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid (CID 170738909) is 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid is CCC(=O)NC(C)C(=O)Nc1ccc(COC=S)c(CCC2CC(O)CC(C(=O)O)O2)c1.
What is the InChIKey of 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid?
The InChIKey is FLCTVMWDKUEMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7S/c1-3-20(26)23-13(2)21(27)24-16-6-4-15(11-30-12-32)14(8-16)5-7-18-9-17(25)10-19(31-18)22(28)29/h4,6,8,12-13,17-19,25H,3,5,7,9-11H2,1-2H3,(H,23,26)(H,24,27)(H,28,29).
What are the key properties of 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid?
4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid has a molecular weight of 466.56 g/mol, XLogP of 1.94, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[2-[2-(methanethioyloxymethyl)-5-[2-(propanoylamino)propanoylamino]phenyl]ethyl]oxane-2-carboxylic acid is sourced from PubChem (CID 170738909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).