[(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'}

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

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

Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid
CID 22838487
[(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate
CID 68586495
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 67356932
[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl] octadecanoate
CID 10094900
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hexadecanoate;propane-1,2-diol
CID 121472747
(2R)-3-butoxy-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-2H-furan-5-one
CID 18600208
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-(3-methylbutoxy)-2H-furan-5-one
CID 69422543
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-docosoxy-4-hydroxy-2H-furan-5-one
CID 24953738
calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride
CID 173070633
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54691519
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-3-[(1-oxo-2,4,5-trioxa-1λ5-phospha-3-stannabicyclo[1.1.1]pentan-3-yl)oxy]-2H-furan-5-one
CID 154637647
sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54719295

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).