(2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid

C13H21Cl3N2O9 — CID 150313848

About (2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid (PubChem CID 150313848) has the molecular formula C13H21Cl3N2O9 and a molecular weight of 455.68 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid
• PubChem CID: 150313848
• Molecular Formula: C13H21Cl3N2O9
• Molecular Weight: 455.68 g/mol
• Exact Mass: 454.03
• IUPAC Name: (2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid
• SMILES: C[C@@H](O)[C@H](N[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(=O)O
• InChI: InChI=1S/C13H21Cl3N2O9/c1-4(20)6(11(23)24)17-10-7(9(22)8(21)5(2-19)27-10)18-12(25)26-3-13(14,15)16/h4-10,17,19-22H,2-3H2,1H3,(H,18,25)(H,23,24)/t4-,5-,6+,7-,8+,9-,10+/m1/s1
• InChIKey: GMENVKZFCBDVJR-VSVGJDJUSA-N
• XLogP: -1.69
• TPSA: 177.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.68
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid (CID 150313848) is (2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](N[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(=O)O.

What is the InChIKey of (2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid?

The InChIKey is GMENVKZFCBDVJR-VSVGJDJUSA-N. The full InChI is InChI=1S/C13H21Cl3N2O9/c1-4(20)6(11(23)24)17-10-7(9(22)8(21)5(2-19)27-10)18-12(25)26-3-13(14,15)16/h4-10,17,19-22H,2-3H2,1H3,(H,18,25)(H,23,24)/t4-,5-,6+,7-,8+,9-,10+/m1/s1.

What are the key properties of (2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid has a molecular weight of 455.68 g/mol, XLogP of -1.69, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 150313848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).