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

C11H17NO7 — CID 11572629

IUPAC(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-hydroxy-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]2OCC[C@@H](O)[C@H]2O1)C(=O)O
InChIInChI=1S/C11H17NO7/c12-5(9(14)15)3-11(10(16)17)4-7-8(19-11)6(13)1-2-18-7/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/t5-,6+,7+,8+,11+/m0/s1
InChIKeyKHYCZTHJICFSLU-XMURUDDGSA-N
MW275.26 g/mol
LogP-1.45
Rot. Bonds4

About (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-hydroxy-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-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid (PubChem CID 11572629) has the molecular formula C11H17NO7 and a molecular weight of 275.26 g/mol. Its IUPAC name is (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-hydroxy-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-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
PubChem CID11572629
Molecular FormulaC11H17NO7
Molecular Weight275.26 g/mol
Exact Mass275.10
IUPAC Name(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-hydroxy-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]2OCC[C@@H](O)[C@H]2O1)C(=O)O
InChIInChI=1S/C11H17NO7/c12-5(9(14)15)3-11(10(16)17)4-7-8(19-11)6(13)1-2-18-7/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/t5-,6+,7+,8+,11+/m0/s1
InChIKeyKHYCZTHJICFSLU-XMURUDDGSA-N
XLogP-1.45
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-hydroxy-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-hydroxy-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-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid (CID 11572629) is (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-hydroxy-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-hydroxy-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-hydroxy-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]2OCC[C@@H](O)[C@H]2O1)C(=O)O.
What is the InChIKey of (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid?
The InChIKey is KHYCZTHJICFSLU-XMURUDDGSA-N. The full InChI is InChI=1S/C11H17NO7/c12-5(9(14)15)3-11(10(16)17)4-7-8(19-11)6(13)1-2-18-7/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/t5-,6+,7+,8+,11+/m0/s1.
What are the key properties of (2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-hydroxy-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-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of -1.45, 4 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-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid is sourced from PubChem (CID 11572629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).