dimethyl (2R,5R)-2,5-diacetamidohexanedioate

C12H20N2O6 — CID 88873826

IUPACdimethyl (2R,5R)-2,5-diacetamidohexanedioate
SMILESCOC(=O)[C@@H](CC[C@@H](NC(C)=O)C(=O)OC)NC(C)=O
InChIInChI=1S/C12H20N2O6/c1-7(15)13-9(11(17)19-3)5-6-10(12(18)20-4)14-8(2)16/h9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)/t9-,10-/m1/s1
InChIKeyCJSQHMGENSTMEB-NXEZZACHSA-N
MW288.30 g/mol
LogP-0.88
Rot. Bonds7

About dimethyl (2R,5R)-2,5-diacetamidohexanedioate

dimethyl (2R,5R)-2,5-diacetamidohexanedioate (PubChem CID 88873826) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is dimethyl (2R,5R)-2,5-diacetamidohexanedioate.

Molecular Properties

Compound Namedimethyl (2R,5R)-2,5-diacetamidohexanedioate
PubChem CID88873826
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Namedimethyl (2R,5R)-2,5-diacetamidohexanedioate
SMILESCOC(=O)[C@@H](CC[C@@H](NC(C)=O)C(=O)OC)NC(C)=O
InChIInChI=1S/C12H20N2O6/c1-7(15)13-9(11(17)19-3)5-6-10(12(18)20-4)14-8(2)16/h9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)/t9-,10-/m1/s1
InChIKeyCJSQHMGENSTMEB-NXEZZACHSA-N
XLogP-0.88
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2,5-diacetamidohexanedioate
CID 88873788
CID 157010257
CID 157010257
methyl (2S)-2-acetamidobutanoate
CID 11084154
methyl 2-acetamidooctanoate
CID 6429509
methyl 2-acetamido-4-cyanobutanoate
CID 88774072
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
dimethyl 2-acetamidononanedioate
CID 71387450
dimethyl (2S)-2-acetamido-6-oxoheptanedioate
CID 15289008
methyl (2R)-2-acetamido-3-sulfamoylpropanoate
CID 21117273

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,5R)-2,5-diacetamidohexanedioate?
The IUPAC name of dimethyl (2R,5R)-2,5-diacetamidohexanedioate (CID 88873826) is dimethyl (2R,5R)-2,5-diacetamidohexanedioate.
What is the SMILES notation for dimethyl (2R,5R)-2,5-diacetamidohexanedioate?
The canonical SMILES for dimethyl (2R,5R)-2,5-diacetamidohexanedioate is COC(=O)[C@@H](CC[C@@H](NC(C)=O)C(=O)OC)NC(C)=O.
What is the InChIKey of dimethyl (2R,5R)-2,5-diacetamidohexanedioate?
The InChIKey is CJSQHMGENSTMEB-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-7(15)13-9(11(17)19-3)5-6-10(12(18)20-4)14-8(2)16/h9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)/t9-,10-/m1/s1.
What are the key properties of dimethyl (2R,5R)-2,5-diacetamidohexanedioate?
dimethyl (2R,5R)-2,5-diacetamidohexanedioate has a molecular weight of 288.30 g/mol, XLogP of -0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,5R)-2,5-diacetamidohexanedioate is sourced from PubChem (CID 88873826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).