2-(methylamino)-3-(oxomethylidene)pentanedioic acid

C7H9NO5 — CID 174383234

IUPAC2-(methylamino)-3-(oxomethylidene)pentanedioic acid
SMILESCNC(C(=O)O)C(=C=O)CC(=O)O
InChIInChI=1S/C7H9NO5/c1-8-6(7(12)13)4(3-9)2-5(10)11/h6,8H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeyNXLYVMGHUIIXDI-UHFFFAOYSA-N
MW187.15 g/mol
LogP-1.11
Rot. Bonds5

About 2-(methylamino)-3-(oxomethylidene)pentanedioic acid

2-(methylamino)-3-(oxomethylidene)pentanedioic acid (PubChem CID 174383234) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is 2-(methylamino)-3-(oxomethylidene)pentanedioic acid.

Molecular Properties

Compound Name2-(methylamino)-3-(oxomethylidene)pentanedioic acid
PubChem CID174383234
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Name2-(methylamino)-3-(oxomethylidene)pentanedioic acid
SMILESCNC(C(=O)O)C(=C=O)CC(=O)O
InChIInChI=1S/C7H9NO5/c1-8-6(7(12)13)4(3-9)2-5(10)11/h6,8H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeyNXLYVMGHUIIXDI-UHFFFAOYSA-N
XLogP-1.11
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-(oxomethylidene)pentanedioic acid?
The IUPAC name of 2-(methylamino)-3-(oxomethylidene)pentanedioic acid (CID 174383234) is 2-(methylamino)-3-(oxomethylidene)pentanedioic acid.
What is the SMILES notation for 2-(methylamino)-3-(oxomethylidene)pentanedioic acid?
The canonical SMILES for 2-(methylamino)-3-(oxomethylidene)pentanedioic acid is CNC(C(=O)O)C(=C=O)CC(=O)O.
What is the InChIKey of 2-(methylamino)-3-(oxomethylidene)pentanedioic acid?
The InChIKey is NXLYVMGHUIIXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5/c1-8-6(7(12)13)4(3-9)2-5(10)11/h6,8H,2H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(methylamino)-3-(oxomethylidene)pentanedioic acid?
2-(methylamino)-3-(oxomethylidene)pentanedioic acid has a molecular weight of 187.15 g/mol, XLogP of -1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-(oxomethylidene)pentanedioic acid is sourced from PubChem (CID 174383234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).