2-[cyclohexyl(methyl)amino]propanedioic acid

C10H17NO4 — CID 54021553

IUPAC2-[cyclohexyl(methyl)amino]propanedioic acid
SMILESCN(C1CCCCC1)C(C(=O)O)C(=O)O
InChIInChI=1S/C10H17NO4/c1-11(7-5-3-2-4-6-7)8(9(12)13)10(14)15/h7-8H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyKZGNLAXRMQOBDR-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.79
Rot. Bonds4

About 2-[cyclohexyl(methyl)amino]propanedioic acid

2-[cyclohexyl(methyl)amino]propanedioic acid (PubChem CID 54021553) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[cyclohexyl(methyl)amino]propanedioic acid.

Molecular Properties

Compound Name2-[cyclohexyl(methyl)amino]propanedioic acid
PubChem CID54021553
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-[cyclohexyl(methyl)amino]propanedioic acid
SMILESCN(C1CCCCC1)C(C(=O)O)C(=O)O
InChIInChI=1S/C10H17NO4/c1-11(7-5-3-2-4-6-7)8(9(12)13)10(14)15/h7-8H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyKZGNLAXRMQOBDR-UHFFFAOYSA-N
XLogP0.79
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(methyl)amino]propanedioic acid?
The IUPAC name of 2-[cyclohexyl(methyl)amino]propanedioic acid (CID 54021553) is 2-[cyclohexyl(methyl)amino]propanedioic acid.
What is the SMILES notation for 2-[cyclohexyl(methyl)amino]propanedioic acid?
The canonical SMILES for 2-[cyclohexyl(methyl)amino]propanedioic acid is CN(C1CCCCC1)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[cyclohexyl(methyl)amino]propanedioic acid?
The InChIKey is KZGNLAXRMQOBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-11(7-5-3-2-4-6-7)8(9(12)13)10(14)15/h7-8H,2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[cyclohexyl(methyl)amino]propanedioic acid?
2-[cyclohexyl(methyl)amino]propanedioic acid has a molecular weight of 215.25 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(methyl)amino]propanedioic acid is sourced from PubChem (CID 54021553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).