4-[(carboxymethylamino)-cyclohexylamino]butanoic acid

C12H22N2O4 — CID 22042025

IUPAC4-[(carboxymethylamino)-cyclohexylamino]butanoic acid
SMILESO=C(O)CCCN(NCC(=O)O)C1CCCCC1
InChIInChI=1S/C12H22N2O4/c15-11(16)7-4-8-14(13-9-12(17)18)10-5-2-1-3-6-10/h10,13H,1-9H2,(H,15,16)(H,17,18)
InChIKeyCKARQYWTJCOHDI-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.08
Rot. Bonds8

About 4-[(carboxymethylamino)-cyclohexylamino]butanoic acid

4-[(carboxymethylamino)-cyclohexylamino]butanoic acid (PubChem CID 22042025) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[(carboxymethylamino)-cyclohexylamino]butanoic acid.

Molecular Properties

Compound Name4-[(carboxymethylamino)-cyclohexylamino]butanoic acid
PubChem CID22042025
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-[(carboxymethylamino)-cyclohexylamino]butanoic acid
SMILESO=C(O)CCCN(NCC(=O)O)C1CCCCC1
InChIInChI=1S/C12H22N2O4/c15-11(16)7-4-8-14(13-9-12(17)18)10-5-2-1-3-6-10/h10,13H,1-9H2,(H,15,16)(H,17,18)
InChIKeyCKARQYWTJCOHDI-UHFFFAOYSA-N
XLogP1.08
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(carboxymethylamino)-cyclohexylamino]butanoic acid?
The IUPAC name of 4-[(carboxymethylamino)-cyclohexylamino]butanoic acid (CID 22042025) is 4-[(carboxymethylamino)-cyclohexylamino]butanoic acid.
What is the SMILES notation for 4-[(carboxymethylamino)-cyclohexylamino]butanoic acid?
The canonical SMILES for 4-[(carboxymethylamino)-cyclohexylamino]butanoic acid is O=C(O)CCCN(NCC(=O)O)C1CCCCC1.
What is the InChIKey of 4-[(carboxymethylamino)-cyclohexylamino]butanoic acid?
The InChIKey is CKARQYWTJCOHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c15-11(16)7-4-8-14(13-9-12(17)18)10-5-2-1-3-6-10/h10,13H,1-9H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(carboxymethylamino)-cyclohexylamino]butanoic acid?
4-[(carboxymethylamino)-cyclohexylamino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(carboxymethylamino)-cyclohexylamino]butanoic acid is sourced from PubChem (CID 22042025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).