2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid

C12H19NO7 — CID 90901696

IUPAC2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid
SMILESCC(C(=O)NCC(=O)O)C1OC2OC(C)(C)OC2C1O
InChIInChI=1S/C12H19NO7/c1-5(10(17)13-4-6(14)15)8-7(16)9-11(18-8)20-12(2,3)19-9/h5,7-9,11,16H,4H2,1-3H3,(H,13,17)(H,14,15)
InChIKeyJAHPITVCMRFZBP-UHFFFAOYSA-N
MW289.28 g/mol
LogP-0.94
Rot. Bonds4

About 2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid

2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid (PubChem CID 90901696) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid
PubChem CID90901696
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid
SMILESCC(C(=O)NCC(=O)O)C1OC2OC(C)(C)OC2C1O
InChIInChI=1S/C12H19NO7/c1-5(10(17)13-4-6(14)15)8-7(16)9-11(18-8)20-12(2,3)19-9/h5,7-9,11,16H,4H2,1-3H3,(H,13,17)(H,14,15)
InChIKeyJAHPITVCMRFZBP-UHFFFAOYSA-N
XLogP-0.94
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,5R,6S,6aR)-5-[(1R)-1-aminoethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11063515
2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetic acid
CID 3146275
(3aR,5S,6R,6aR)-5-[(1S)-2-fluoro-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 134986159
(1R)-1-[(3aR,5R,6S,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 6541035
1-[(3aR,5R,6R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 51340641
[(1S)-1-[(3aS,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-carboxyoxyethyl] hydrogen carbonate
CID 129441306
(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 46780242
(3aR,5S,6S,6aR)-5-[(1S)-2-chloro-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 3081514
5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 3607829
(3aR,5R,6S,6aR)-5-[(1S)-2-amino-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 129354002
(3aR,5R,6aS)-5-(2-amino-1-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;hydrochloride
CID 46780241
2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid
CID 51420869

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid (CID 90901696) is 2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid is CC(C(=O)NCC(=O)O)C1OC2OC(C)(C)OC2C1O.
What is the InChIKey of 2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid?
The InChIKey is JAHPITVCMRFZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO7/c1-5(10(17)13-4-6(14)15)8-7(16)9-11(18-8)20-12(2,3)19-9/h5,7-9,11,16H,4H2,1-3H3,(H,13,17)(H,14,15).
What are the key properties of 2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid?
2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid has a molecular weight of 289.28 g/mol, XLogP of -0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoylamino]acetic acid is sourced from PubChem (CID 90901696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).