2-amino-6-methylideneheptanedioic acid

C8H13NO4 — CID 3847

IUPAC2-amino-6-methylideneheptanedioic acid
SMILESC=C(CCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)
InChIKeySGAIRWMSXVAPOO-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.21
Rot. Bonds6

About 2-amino-6-methylideneheptanedioic acid

2-amino-6-methylideneheptanedioic acid (PubChem CID 3847) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-amino-6-methylideneheptanedioic acid.

Molecular Properties

Compound Name2-amino-6-methylideneheptanedioic acid
PubChem CID3847
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2-amino-6-methylideneheptanedioic acid
SMILESC=C(CCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)
InChIKeySGAIRWMSXVAPOO-UHFFFAOYSA-N
XLogP0.21
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methylideneheptanedioic acid?
The IUPAC name of 2-amino-6-methylideneheptanedioic acid (CID 3847) is 2-amino-6-methylideneheptanedioic acid.
What is the SMILES notation for 2-amino-6-methylideneheptanedioic acid?
The canonical SMILES for 2-amino-6-methylideneheptanedioic acid is C=C(CCCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-6-methylideneheptanedioic acid?
The InChIKey is SGAIRWMSXVAPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13).
What are the key properties of 2-amino-6-methylideneheptanedioic acid?
2-amino-6-methylideneheptanedioic acid has a molecular weight of 187.19 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methylideneheptanedioic acid is sourced from PubChem (CID 3847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).