dimethyl (2S)-2-acetamido-6-oxoheptanedioate

C11H17NO6 — CID 15289008

IUPACdimethyl (2S)-2-acetamido-6-oxoheptanedioate
SMILESCOC(=O)C(=O)CCC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C11H17NO6/c1-7(13)12-8(10(15)17-2)5-4-6-9(14)11(16)18-3/h8H,4-6H2,1-3H3,(H,12,13)/t8-/m0/s1
InChIKeyZIUXOLNTBICIMV-QMMMGPOBSA-N
MW259.26 g/mol
LogP-0.42
Rot. Bonds7

About dimethyl (2S)-2-acetamido-6-oxoheptanedioate

dimethyl (2S)-2-acetamido-6-oxoheptanedioate (PubChem CID 15289008) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is dimethyl (2S)-2-acetamido-6-oxoheptanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-acetamido-6-oxoheptanedioate
PubChem CID15289008
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Namedimethyl (2S)-2-acetamido-6-oxoheptanedioate
SMILESCOC(=O)C(=O)CCC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C11H17NO6/c1-7(13)12-8(10(15)17-2)5-4-6-9(14)11(16)18-3/h8H,4-6H2,1-3H3,(H,12,13)/t8-/m0/s1
InChIKeyZIUXOLNTBICIMV-QMMMGPOBSA-N
XLogP-0.42
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
CID 157010257
CID 157010257
dimethyl 2-acetamidononanedioate
CID 71387450
methyl 2-acetamidooctanoate
CID 6429509
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
methyl (2S)-2-acetamidobutanoate
CID 11084154
methyl 2-acetamido-4-cyanobutanoate
CID 88774072
dimethyl (2S)-2-[[(3S)-3-acetamido-4-methoxy-4-oxobutanoyl]amino]-6-hydroxyheptanedioate
CID 10548423
methyl 7-amino-2,7-dioxoheptanoate
CID 146281507
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-acetamido-6-oxoheptanedioate?
The IUPAC name of dimethyl (2S)-2-acetamido-6-oxoheptanedioate (CID 15289008) is dimethyl (2S)-2-acetamido-6-oxoheptanedioate.
What is the SMILES notation for dimethyl (2S)-2-acetamido-6-oxoheptanedioate?
The canonical SMILES for dimethyl (2S)-2-acetamido-6-oxoheptanedioate is COC(=O)C(=O)CCC[C@H](NC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-acetamido-6-oxoheptanedioate?
The InChIKey is ZIUXOLNTBICIMV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17NO6/c1-7(13)12-8(10(15)17-2)5-4-6-9(14)11(16)18-3/h8H,4-6H2,1-3H3,(H,12,13)/t8-/m0/s1.
What are the key properties of dimethyl (2S)-2-acetamido-6-oxoheptanedioate?
dimethyl (2S)-2-acetamido-6-oxoheptanedioate has a molecular weight of 259.26 g/mol, XLogP of -0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-acetamido-6-oxoheptanedioate is sourced from PubChem (CID 15289008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).