potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid

C23H38KN2O8- — CID 170738509

IUPACpotassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid
SMILESCC.CC.CNCCNC(=O)c1cc(CO[C-]=O)ccc1OC1CC(O)CC(C(=O)O)O1.[CH3-].[K+]
InChIInChI=1S/C18H23N2O8.2C2H6.CH3.K/c1-19-4-5-20-17(23)13-6-11(9-26-10-21)2-3-14(13)27-16-8-12(22)7-15(28-16)18(24)25;2*1-2;;/h2-3,6,12,15-16,19,22H,4-5,7-9H2,1H3,(H,20,23)(H,24,25);2*1-2H3;1H3;/q-1;;;-1;+1
InChIKeyLORDDQCAXFOUAJ-UHFFFAOYSA-N
MW509.66 g/mol
LogP-0.94
Rot. Bonds10

About potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid

potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid (PubChem CID 170738509) has the molecular formula C23H38KN2O8- and a molecular weight of 509.66 g/mol. Its IUPAC name is potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Namepotassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid
PubChem CID170738509
Molecular FormulaC23H38KN2O8-
Molecular Weight509.66 g/mol
Exact Mass509.23
IUPAC Namepotassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid
SMILESCC.CC.CNCCNC(=O)c1cc(CO[C-]=O)ccc1OC1CC(O)CC(C(=O)O)O1.[CH3-].[K+]
InChIInChI=1S/C18H23N2O8.2C2H6.CH3.K/c1-19-4-5-20-17(23)13-6-11(9-26-10-21)2-3-14(13)27-16-8-12(22)7-15(28-16)18(24)25;2*1-2;;/h2-3,6,12,15-16,19,22H,4-5,7-9H2,1H3,(H,20,23)(H,24,25);2*1-2H3;1H3;/q-1;;;-1;+1
InChIKeyLORDDQCAXFOUAJ-UHFFFAOYSA-N
XLogP-0.94
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003106
6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003258
(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-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166154343
4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid
CID 176680138
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine
CID 171561437
CID 145317547
CID 145317547
6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 171561244
4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 171804662

Frequently Asked Questions

What is the IUPAC name of potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid (CID 170738509) is potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid is CC.CC.CNCCNC(=O)c1cc(CO[C-]=O)ccc1OC1CC(O)CC(C(=O)O)O1.[CH3-].[K+].
What is the InChIKey of potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid?
The InChIKey is LORDDQCAXFOUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O8.2C2H6.CH3.K/c1-19-4-5-20-17(23)13-6-11(9-26-10-21)2-3-14(13)27-16-8-12(22)7-15(28-16)18(24)25;2*1-2;;/h2-3,6,12,15-16,19,22H,4-5,7-9H2,1H3,(H,20,23)(H,24,25);2*1-2H3;1H3;/q-1;;;-1;+1.
What are the key properties of potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid?
potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 509.66 g/mol, XLogP of -0.94, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 170738509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).