diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride

C12H26Cl2N2O4 — CID 23545214

IUPACdiethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
SMILESCCOC(=O)CC[C@@H](N)[C@@H](N)CCC(=O)OCC.Cl.Cl
InChIInChI=1S/C12H24N2O4.2ClH/c1-3-17-11(15)7-5-9(13)10(14)6-8-12(16)18-4-2;;/h9-10H,3-8,13-14H2,1-2H3;2*1H/t9-,10+;;
InChIKeyGSTSVQYBMXMMFU-BUQWBUBUSA-N
MW333.26 g/mol
LogP1.17
Rot. Bonds9

About diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride

diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride (PubChem CID 23545214) has the molecular formula C12H26Cl2N2O4 and a molecular weight of 333.26 g/mol. Its IUPAC name is diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride.

Molecular Properties

Compound Namediethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
PubChem CID23545214
Molecular FormulaC12H26Cl2N2O4
Molecular Weight333.26 g/mol
Exact Mass332.13
IUPAC Namediethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
SMILESCCOC(=O)CC[C@@H](N)[C@@H](N)CCC(=O)OCC.Cl.Cl
InChIInChI=1S/C12H24N2O4.2ClH/c1-3-17-11(15)7-5-9(13)10(14)6-8-12(16)18-4-2;;/h9-10H,3-8,13-14H2,1-2H3;2*1H/t9-,10+;;
InChIKeyGSTSVQYBMXMMFU-BUQWBUBUSA-N
XLogP1.17
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 105452534
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CID 6993985
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CID 91975022
ethyl 4-amino-5-fluoropentanoate
CID 13477556
ethyl 5-amino-4-methyloctanoate
CID 174963331
diethyl 4-iodoheptanedioate
CID 102577942
4-amino-7-ethoxy-7-oxoheptanoic acid
CID 87355046
acetylene;diethyl 2-aminopentanedioate;methane
CID 174943147
diethyl (2S)-2-methylpentanedioate
CID 89120789
diethyl 4-acetylheptanedioate
CID 15669145
diethyl 2-(1-aminoethyl)pentanedioate
CID 166437194
5-O-ethyl 1-O-propan-2-yl 2-aminopentanedioate
CID 89267661

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride?
The IUPAC name of diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride (CID 23545214) is diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride.
What is the SMILES notation for diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride?
The canonical SMILES for diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride is CCOC(=O)CC[C@@H](N)[C@@H](N)CCC(=O)OCC.Cl.Cl.
What is the InChIKey of diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride?
The InChIKey is GSTSVQYBMXMMFU-BUQWBUBUSA-N. The full InChI is InChI=1S/C12H24N2O4.2ClH/c1-3-17-11(15)7-5-9(13)10(14)6-8-12(16)18-4-2;;/h9-10H,3-8,13-14H2,1-2H3;2*1H/t9-,10+;;.
What are the key properties of diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride?
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride has a molecular weight of 333.26 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride is sourced from PubChem (CID 23545214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).