dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate

C10H15NO6 — CID 91619340

IUPACdimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate
SMILESCOC(=O)C(=O)CC(CCC(N)=O)C(=O)OC
InChIInChI=1S/C10H15NO6/c1-16-9(14)6(3-4-8(11)13)5-7(12)10(15)17-2/h6H,3-5H2,1-2H3,(H2,11,13)
InChIKeyGCRRVTPIJDVXCT-UHFFFAOYSA-N
MW245.23 g/mol
LogP-0.83
Rot. Bonds7

About dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate

dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate (PubChem CID 91619340) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate
PubChem CID91619340
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Namedimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate
SMILESCOC(=O)C(=O)CC(CCC(N)=O)C(=O)OC
InChIInChI=1S/C10H15NO6/c1-16-9(14)6(3-4-8(11)13)5-7(12)10(15)17-2/h6H,3-5H2,1-2H3,(H2,11,13)
InChIKeyGCRRVTPIJDVXCT-UHFFFAOYSA-N
XLogP-0.83
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate?
The IUPAC name of dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate (CID 91619340) is dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate.
What is the SMILES notation for dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate?
The canonical SMILES for dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate is COC(=O)C(=O)CC(CCC(N)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate?
The InChIKey is GCRRVTPIJDVXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO6/c1-16-9(14)6(3-4-8(11)13)5-7(12)10(15)17-2/h6H,3-5H2,1-2H3,(H2,11,13).
What are the key properties of dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate?
dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate has a molecular weight of 245.23 g/mol, XLogP of -0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate is sourced from PubChem (CID 91619340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).