2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid

C11H17NO6 — CID 169195806

IUPAC2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid
SMILESO=C(O)C(=O)NCCCOC1COC2CCOC21
InChIInChI=1S/C11H17NO6/c13-10(11(14)15)12-3-1-4-16-8-6-18-7-2-5-17-9(7)8/h7-9H,1-6H2,(H,12,13)(H,14,15)
InChIKeyGKBMPTAAYWWWBA-UHFFFAOYSA-N
MW259.26 g/mol
LogP-0.85
Rot. Bonds5

About 2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid

2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid (PubChem CID 169195806) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid
PubChem CID169195806
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid
SMILESO=C(O)C(=O)NCCCOC1COC2CCOC21
InChIInChI=1S/C11H17NO6/c13-10(11(14)15)12-3-1-4-16-8-6-18-7-2-5-17-9(7)8/h7-9H,1-6H2,(H,12,13)(H,14,15)
InChIKeyGKBMPTAAYWWWBA-UHFFFAOYSA-N
XLogP-0.85
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid with MolForge

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Related Compounds

[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethanol
CID 137446456
(3aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 156643609
(Z)-4-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 144610402
[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate;prop-2-enoic acid
CID 168912916
[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (Z)-4-oxopent-2-enoate
CID 144610374
[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-cyanatopropanoate;3-cyanatopropanoic acid
CID 144610414
3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-3-oxoprop-1-ene-1-sulfinic acid
CID 123808483
O-[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]hydroxylamine;propane
CID 176698149
4-[3-(oxolan-3-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674287
4-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxycarbonyl)-2,3-diethyl-2,3-di(propan-2-yl)cyclobutane-1-carboxylic acid
CID 123183159
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate
CID 90731148
N-(3-cyclohexyloxypropyl)oxolane-3-carboxamide
CID 86850695

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid?
The IUPAC name of 2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid (CID 169195806) is 2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid is O=C(O)C(=O)NCCCOC1COC2CCOC21.
What is the InChIKey of 2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid?
The InChIKey is GKBMPTAAYWWWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6/c13-10(11(14)15)12-3-1-4-16-8-6-18-7-2-5-17-9(7)8/h7-9H,1-6H2,(H,12,13)(H,14,15).
What are the key properties of 2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid?
2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid has a molecular weight of 259.26 g/mol, XLogP of -0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)propylamino]-2-oxoacetic acid is sourced from PubChem (CID 169195806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).