4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid

C19H27N3O8 — CID 176680138

IUPAC4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid
SMILESCNCC(=O)NCC(=O)Nc1ccc(COC)cc1OC1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C19H27N3O8/c1-20-8-16(24)21-9-17(25)22-13-4-3-11(10-28-2)5-14(13)29-18-7-12(23)6-15(30-18)19(26)27/h3-5,12,15,18,20,23H,6-10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)
InChIKeyMDFFQQCBPICVBQ-UHFFFAOYSA-N
MW425.44 g/mol
LogP-0.56
Rot. Bonds10

About 4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid

4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid (PubChem CID 176680138) has the molecular formula C19H27N3O8 and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid
PubChem CID176680138
Molecular FormulaC19H27N3O8
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid
SMILESCNCC(=O)NCC(=O)Nc1ccc(COC)cc1OC1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C19H27N3O8/c1-20-8-16(24)21-9-17(25)22-13-4-3-11(10-28-2)5-14(13)29-18-7-12(23)6-15(30-18)19(26)27/h3-5,12,15,18,20,23H,6-10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)
InChIKeyMDFFQQCBPICVBQ-UHFFFAOYSA-N
XLogP-0.56
TPSA155.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid
CID 171804388
6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 176950287
4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 171804662
(2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid
CID 155002906
potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid
CID 170738509
4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate
CID 178003257
6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 170739047
(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166711416
(2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 177314733
N-(2-methoxy-4-methylphenyl)-2-(methylamino)acetamide;hydrochloride
CID 119740565
4-hydroxy-6-methoxyoxane-2-carboxylic acid
CID 123154768
6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium
CID 178003212

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid (CID 176680138) is 4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid is CNCC(=O)NCC(=O)Nc1ccc(COC)cc1OC1CC(O)CC(C(=O)O)O1.
What is the InChIKey of 4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid?
The InChIKey is MDFFQQCBPICVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O8/c1-20-8-16(24)21-9-17(25)22-13-4-3-11(10-28-2)5-14(13)29-18-7-12(23)6-15(30-18)19(26)27/h3-5,12,15,18,20,23H,6-10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27).
What are the key properties of 4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid?
4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of -0.56, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 176680138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).