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

C11H17NO6 — CID 10658919

IUPAC(2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
SMILESN[C@@H](C[C@]1(C(=O)O)C[C@H]2OCCC[C@H]2O1)C(=O)O
InChIInChI=1S/C11H17NO6/c12-6(9(13)14)4-11(10(15)16)5-8-7(18-11)2-1-3-17-8/h6-8H,1-5,12H2,(H,13,14)(H,15,16)/t6-,7+,8+,11+/m0/s1
InChIKeyRZIYCCQNKHONBB-PRKAOEEVSA-N
MW259.26 g/mol
LogP-0.42
Rot. Bonds4

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

(2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid (PubChem CID 10658919) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is (2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
PubChem CID10658919
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
SMILESN[C@@H](C[C@]1(C(=O)O)C[C@H]2OCCC[C@H]2O1)C(=O)O
InChIInChI=1S/C11H17NO6/c12-6(9(13)14)4-11(10(15)16)5-8-7(18-11)2-1-3-17-8/h6-8H,1-5,12H2,(H,13,14)(H,15,16)/t6-,7+,8+,11+/m0/s1
InChIKeyRZIYCCQNKHONBB-PRKAOEEVSA-N
XLogP-0.42
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-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,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid?
The IUPAC name of (2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid (CID 10658919) is (2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid.
What is the SMILES notation for (2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid?
The canonical SMILES for (2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid is N[C@@H](C[C@]1(C(=O)O)C[C@H]2OCCC[C@H]2O1)C(=O)O.
What is the InChIKey of (2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid?
The InChIKey is RZIYCCQNKHONBB-PRKAOEEVSA-N. The full InChI is InChI=1S/C11H17NO6/c12-6(9(13)14)4-11(10(15)16)5-8-7(18-11)2-1-3-17-8/h6-8H,1-5,12H2,(H,13,14)(H,15,16)/t6-,7+,8+,11+/m0/s1.
What are the key properties of (2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid?
(2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid is sourced from PubChem (CID 10658919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).