(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid

C12H19NO7 — CID 10803347

IUPAC(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid
SMILESCO[C@H]1O[C@H]([C@H](NC(C)=O)C(=O)O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H19NO7/c1-5(14)13-6(10(15)16)7-8-9(11(17-4)18-7)20-12(2,3)19-8/h6-9,11H,1-4H3,(H,13,14)(H,15,16)/t6-,7+,8-,9-,11-/m0/s1
InChIKeyRPGVTMNGNSPGQO-IRHRITDKSA-N
MW289.28 g/mol
LogP-0.53
Rot. Bonds4

About (2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid

(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid (PubChem CID 10803347) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is (2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid.

Molecular Properties

Compound Name(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid
PubChem CID10803347
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid
SMILESCO[C@H]1O[C@H]([C@H](NC(C)=O)C(=O)O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H19NO7/c1-5(14)13-6(10(15)16)7-8-9(11(17-4)18-7)20-12(2,3)19-8/h6-9,11H,1-4H3,(H,13,14)(H,15,16)/t6-,7+,8-,9-,11-/m0/s1
InChIKeyRPGVTMNGNSPGQO-IRHRITDKSA-N
XLogP-0.53
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid?
The IUPAC name of (2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid (CID 10803347) is (2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid.
What is the SMILES notation for (2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid?
The canonical SMILES for (2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid is CO[C@H]1O[C@H]([C@H](NC(C)=O)C(=O)O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid?
The InChIKey is RPGVTMNGNSPGQO-IRHRITDKSA-N. The full InChI is InChI=1S/C12H19NO7/c1-5(14)13-6(10(15)16)7-8-9(11(17-4)18-7)20-12(2,3)19-8/h6-9,11H,1-4H3,(H,13,14)(H,15,16)/t6-,7+,8-,9-,11-/m0/s1.
What are the key properties of (2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid?
(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid has a molecular weight of 289.28 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetamidoacetic acid is sourced from PubChem (CID 10803347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).