[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate

C12H20N2O7 — CID 20764173

IUPAC[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C12H20N2O7/c13-4-2-1-3-6(14)11(18)21-10-8(17)12(19)20-9(10)7(16)5-15/h6-7,9,15-17H,1-5,13-14H2/t6-,7-,9+/m0/s1
InChIKeyLXFQNUWNTAMEPI-ACLDMZEESA-N
MW304.30 g/mol
LogP-1.97
Rot. Bonds8

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate (PubChem CID 20764173) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate
PubChem CID20764173
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C12H20N2O7/c13-4-2-1-3-6(14)11(18)21-10-8(17)12(19)20-9(10)7(16)5-15/h6-7,9,15-17H,1-5,13-14H2/t6-,7-,9+/m0/s1
InChIKeyLXFQNUWNTAMEPI-ACLDMZEESA-N
XLogP-1.97
TPSA165.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate?
The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate (CID 20764173) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate.
What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate?
The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate?
The InChIKey is LXFQNUWNTAMEPI-ACLDMZEESA-N. The full InChI is InChI=1S/C12H20N2O7/c13-4-2-1-3-6(14)11(18)21-10-8(17)12(19)20-9(10)7(16)5-15/h6-7,9,15-17H,1-5,13-14H2/t6-,7-,9+/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate?
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate has a molecular weight of 304.30 g/mol, XLogP of -1.97, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 20764173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).