(2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride

C11H17ClN2O9 — CID 11314297

IUPAC(2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride
SMILESCl.N[C@@H](CCC(=O)OC1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H16N2O9.ClH/c12-5(11(15)16)1-2-8(14)21-6-3-19-10-7(22-13(17)18)4-20-9(6)10;/h5-7,9-10H,1-4,12H2,(H,15,16);1H/t5-,6?,7+,9+,10+;/m0./s1
InChIKeyQGACHAYPXKJYAG-CXIRIWRQSA-N
MW356.72 g/mol
LogP-1.11
Rot. Bonds7

About (2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride

(2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride (PubChem CID 11314297) has the molecular formula C11H17ClN2O9 and a molecular weight of 356.72 g/mol. Its IUPAC name is (2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride
PubChem CID11314297
Molecular FormulaC11H17ClN2O9
Molecular Weight356.72 g/mol
Exact Mass356.06
IUPAC Name(2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride
SMILESCl.N[C@@H](CCC(=O)OC1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H16N2O9.ClH/c12-5(11(15)16)1-2-8(14)21-6-3-19-10-7(22-13(17)18)4-20-9(6)10;/h5-7,9-10H,1-4,12H2,(H,15,16);1H/t5-,6?,7+,9+,10+;/m0./s1
InChIKeyQGACHAYPXKJYAG-CXIRIWRQSA-N
XLogP-1.11
TPSA160.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.72
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride?
The IUPAC name of (2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride (CID 11314297) is (2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride?
The canonical SMILES for (2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride is Cl.N[C@@H](CCC(=O)OC1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride?
The InChIKey is QGACHAYPXKJYAG-CXIRIWRQSA-N. The full InChI is InChI=1S/C11H16N2O9.ClH/c12-5(11(15)16)1-2-8(14)21-6-3-19-10-7(22-13(17)18)4-20-9(6)10;/h5-7,9-10H,1-4,12H2,(H,15,16);1H/t5-,6?,7+,9+,10+;/m0./s1.
What are the key properties of (2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride?
(2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride has a molecular weight of 356.72 g/mol, XLogP of -1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2-amino-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 11314297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).