methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate

C20H28N2O9 — CID 145416026

IUPACmethyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2cc(OCCOCCN)ccc2C(N)=O)O1
InChIInChI=1S/C20H28N2O9/c1-12(23)29-14-10-17(20(25)26-2)31-18(11-14)30-16-9-13(3-4-15(16)19(22)24)28-8-7-27-6-5-21/h3-4,9,14,17-18H,5-8,10-11,21H2,1-2H3,(H2,22,24)/t14-,17-,18+/m0/s1
InChIKeyXTNCCAPTVHKLBT-JCGIZDLHSA-N
MW440.45 g/mol
LogP0.13
Rot. Bonds11

About methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate

methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate (PubChem CID 145416026) has the molecular formula C20H28N2O9 and a molecular weight of 440.45 g/mol. Its IUPAC name is methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate
PubChem CID145416026
Molecular FormulaC20H28N2O9
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Namemethyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2cc(OCCOCCN)ccc2C(N)=O)O1
InChIInChI=1S/C20H28N2O9/c1-12(23)29-14-10-17(20(25)26-2)31-18(11-14)30-16-9-13(3-4-15(16)19(22)24)28-8-7-27-6-5-21/h3-4,9,14,17-18H,5-8,10-11,21H2,1-2H3,(H2,22,24)/t14-,17-,18+/m0/s1
InChIKeyXTNCCAPTVHKLBT-JCGIZDLHSA-N
XLogP0.13
TPSA158.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate with MolForge

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Related Compounds

chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate
CID 142482618
methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate
CID 171561391
methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 142425444
4-[2-(2-aminoethoxy)ethoxy]benzamide
CID 82146872
methyl 4-acetyloxy-6-[[2-(methylaminomethyl)phenyl]carbamoyloxy]oxane-2-carboxylate
CID 142482583
4-methoxy-2-(2-phenoxyethoxy)benzamide
CID 18085843
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 121396580
2-[3-(4-chlorophenoxy)propoxy]-4-methoxybenzamide
CID 18198727
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate
CID 121376243
2-methoxy-4-(2-oxopropoxy)benzamide
CID 91220438
2,4-diethoxybenzamide
CID 17145726
2-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104563174

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate (CID 145416026) is methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2cc(OCCOCCN)ccc2C(N)=O)O1.
What is the InChIKey of methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate?
The InChIKey is XTNCCAPTVHKLBT-JCGIZDLHSA-N. The full InChI is InChI=1S/C20H28N2O9/c1-12(23)29-14-10-17(20(25)26-2)31-18(11-14)30-16-9-13(3-4-15(16)19(22)24)28-8-7-27-6-5-21/h3-4,9,14,17-18H,5-8,10-11,21H2,1-2H3,(H2,22,24)/t14-,17-,18+/m0/s1.
What are the key properties of methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate?
methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate has a molecular weight of 440.45 g/mol, XLogP of 0.13, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate is sourced from PubChem (CID 145416026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).