(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid

C12H20N2O6 — CID 24767601

IUPAC(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
SMILESCN[C@@H]1CCO[C@@H]2C[C@](C[C@H](N)C(=O)O)(C(=O)O)O[C@H]12
InChIInChI=1S/C12H20N2O6/c1-14-7-2-3-19-8-5-12(11(17)18,20-9(7)8)4-6(13)10(15)16/h6-9,14H,2-5,13H2,1H3,(H,15,16)(H,17,18)/t6-,7+,8+,9+,12+/m0/s1
InChIKeyYRYQVYMEPAZMHT-HRYDXZTJSA-N
MW288.30 g/mol
LogP-1.22
Rot. Bonds5

About (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid

(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid (PubChem CID 24767601) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
PubChem CID24767601
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
SMILESCN[C@@H]1CCO[C@@H]2C[C@](C[C@H](N)C(=O)O)(C(=O)O)O[C@H]12
InChIInChI=1S/C12H20N2O6/c1-14-7-2-3-19-8-5-12(11(17)18,20-9(7)8)4-6(13)10(15)16/h6-9,14H,2-5,13H2,1H3,(H,15,16)(H,17,18)/t6-,7+,8+,9+,12+/m0/s1
InChIKeyYRYQVYMEPAZMHT-HRYDXZTJSA-N
XLogP-1.22
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid?
The IUPAC name of (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid (CID 24767601) is (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid.
What is the SMILES notation for (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid?
The canonical SMILES for (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid is CN[C@@H]1CCO[C@@H]2C[C@](C[C@H](N)C(=O)O)(C(=O)O)O[C@H]12.
What is the InChIKey of (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid?
The InChIKey is YRYQVYMEPAZMHT-HRYDXZTJSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-14-7-2-3-19-8-5-12(11(17)18,20-9(7)8)4-6(13)10(15)16/h6-9,14H,2-5,13H2,1H3,(H,15,16)(H,17,18)/t6-,7+,8+,9+,12+/m0/s1.
What are the key properties of (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid?
(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of -1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-(methylamino)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid is sourced from PubChem (CID 24767601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).