6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

C20H30N2O9 — CID 178003106

IUPAC6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESNCCOCCOCCNC(=O)c1cc(CO)ccc1OC1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C20H30N2O9/c21-3-5-28-7-8-29-6-4-22-19(25)15-9-13(12-23)1-2-16(15)30-18-11-14(24)10-17(31-18)20(26)27/h1-2,9,14,17-18,23-24H,3-8,10-12,21H2,(H,22,25)(H,26,27)
InChIKeyGZHWDRRUNBOMLB-UHFFFAOYSA-N
MW442.47 g/mol
LogP-0.77
Rot. Bonds13

About 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 178003106) has the molecular formula C20H30N2O9 and a molecular weight of 442.47 g/mol. Its IUPAC name is 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID178003106
Molecular FormulaC20H30N2O9
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC Name6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESNCCOCCOCCNC(=O)c1cc(CO)ccc1OC1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C20H30N2O9/c21-3-5-28-7-8-29-6-4-22-19(25)15-9-13(12-23)1-2-16(15)30-18-11-14(24)10-17(31-18)20(26)27/h1-2,9,14,17-18,23-24H,3-8,10-12,21H2,(H,22,25)(H,26,27)
InChIKeyGZHWDRRUNBOMLB-UHFFFAOYSA-N
XLogP-0.77
TPSA169.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003258
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-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium
CID 178003212
6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 171561244
6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003351
6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine
CID 171561437
potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid
CID 170738509
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate
CID 171561391
(2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166154318
6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145317469
(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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 178003106) is 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is NCCOCCOCCNC(=O)c1cc(CO)ccc1OC1CC(O)CC(C(=O)O)O1.
What is the InChIKey of 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is GZHWDRRUNBOMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O9/c21-3-5-28-7-8-29-6-4-22-19(25)15-9-13(12-23)1-2-16(15)30-18-11-14(24)10-17(31-18)20(26)27/h1-2,9,14,17-18,23-24H,3-8,10-12,21H2,(H,22,25)(H,26,27).
What are the key properties of 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of -0.77, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 178003106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).