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

C13H20N2O9 — CID 68586495

IUPAC[(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)O[C@@H](CO)[C@H]1OC(=O)C(O)=C1OC(=O)O
InChIInChI=1S/C13H20N2O9/c14-4-2-1-3-6(15)11(18)22-7(5-16)9-10(24-13(20)21)8(17)12(19)23-9/h6-7,9,16-17H,1-5,14-15H2,(H,20,21)/t6-,7-,9+/m0/s1
InChIKeyHMYBQGONMXJCCR-ACLDMZEESA-N
MW348.31 g/mol
LogP-1.26
Rot. Bonds9

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

[(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate (PubChem CID 68586495) has the molecular formula C13H20N2O9 and a molecular weight of 348.31 g/mol. Its IUPAC name is [(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name[(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate
PubChem CID68586495
Molecular FormulaC13H20N2O9
Molecular Weight348.31 g/mol
Exact Mass348.12
IUPAC Name[(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)O[C@@H](CO)[C@H]1OC(=O)C(O)=C1OC(=O)O
InChIInChI=1S/C13H20N2O9/c14-4-2-1-3-6(15)11(18)22-7(5-16)9-10(24-13(20)21)8(17)12(19)23-9/h6-7,9,16-17H,1-5,14-15H2,(H,20,21)/t6-,7-,9+/m0/s1
InChIKeyHMYBQGONMXJCCR-ACLDMZEESA-N
XLogP-1.26
TPSA191.63 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (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

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] (2S)-2,6-diaminohexanoate
CID 20764173
[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 2-amino-5-oxopentanoate
CID 89267682
(3S)-3-amino-4-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-oxobutanoic acid
CID 22838487
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
(2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 91005369
[(2R)-4-hydroxy-2-[(1S)-2-hydroxy-1-phosphonooxyethyl]-5-oxo-2H-furan-3-yl] hexadecanoate
CID 67505930
(2R)-3-ethoxy-2-[(1S)-1-[(1S)-1-[(2R)-3-ethoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-2-hydroxyethyl]-4-hydroxy-2H-furan-5-one
CID 66831582
1,6-diaminohexyl (2S)-2,6-diaminohexanoate
CID 57063543
phosphono (2S)-2,6-diaminohexaneperoxoate
CID 54525667
1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride
CID 173222742
nitroso 2,6-diaminohexaneperoxoate
CID 140572455
pentan-3-yl (2S)-2,6-diaminohexanoate
CID 151791737

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate?
The IUPAC name of [(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate (CID 68586495) is [(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate.
What is the SMILES notation for [(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate?
The canonical SMILES for [(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)O[C@@H](CO)[C@H]1OC(=O)C(O)=C1OC(=O)O.
What is the InChIKey of [(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate?
The InChIKey is HMYBQGONMXJCCR-ACLDMZEESA-N. The full InChI is InChI=1S/C13H20N2O9/c14-4-2-1-3-6(15)11(18)22-7(5-16)9-10(24-13(20)21)8(17)12(19)23-9/h6-7,9,16-17H,1-5,14-15H2,(H,20,21)/t6-,7-,9+/m0/s1.
What are the key properties of [(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate?
[(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate has a molecular weight of 348.31 g/mol, XLogP of -1.26, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R)-3-carboxyoxy-4-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 68586495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).