(1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

C14H18N2O9S — CID 159587655

About (1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

(1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid (PubChem CID 159587655) has the molecular formula C14H18N2O9S and a molecular weight of 390.37 g/mol. Its IUPAC name is (1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid.

Molecular Properties

• Compound Name: (1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
• PubChem CID: 159587655
• Molecular Formula: C14H18N2O9S
• Molecular Weight: 390.37 g/mol
• Exact Mass: 390.07
• IUPAC Name: (1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
• SMILES: N[C@@]1(C(=O)O)CO[C@H]2[C@H](C(=O)O)[C@H]21.N[C@@]1(C(=O)O)CS[C@H]2[C@H](C(=O)O)[C@H]21
• InChI: InChI=1S/C7H9NO5.C7H9NO4S/c2*8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2*2-4H,1,8H2,(H,9,10)(H,11,12)/t2*2-,3-,4+,7+/m11/s1
• InChIKey: MJVFYUXOOLWVPA-YNDGILIQSA-N
• XLogP: -2.29
• TPSA: 210.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.37
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid?

The IUPAC name of (1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid (CID 159587655) is (1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid.

What is the SMILES notation for (1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid?

The canonical SMILES for (1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid is N[C@@]1(C(=O)O)CO[C@H]2[C@H](C(=O)O)[C@H]21.N[C@@]1(C(=O)O)CS[C@H]2[C@H](C(=O)O)[C@H]21.

What is the InChIKey of (1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid?

The InChIKey is MJVFYUXOOLWVPA-YNDGILIQSA-N. The full InChI is InChI=1S/C7H9NO5.C7H9NO4S/c2*8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2*2-4H,1,8H2,(H,9,10)(H,11,12)/t2*2-,3-,4+,7+/m11/s1.

What are the key properties of (1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid?

(1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid has a molecular weight of 390.37 g/mol, XLogP of -2.29, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5S,6R)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid;(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid is sourced from PubChem (CID 159587655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).