4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid

C12H23NO4 — CID 20661384

IUPAC4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid
SMILESCCC(C)(CC(C)NCCCC(=O)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-4-12(3,11(16)17)8-9(2)13-7-5-6-10(14)15/h9,13H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIMFBPIFMMBRIQE-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.72
Rot. Bonds9

About 4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid

4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid (PubChem CID 20661384) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid.

Molecular Properties

Compound Name4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid
PubChem CID20661384
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid
SMILESCCC(C)(CC(C)NCCCC(=O)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-4-12(3,11(16)17)8-9(2)13-7-5-6-10(14)15/h9,13H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIMFBPIFMMBRIQE-UHFFFAOYSA-N
XLogP1.72
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid?
The IUPAC name of 4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid (CID 20661384) is 4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid.
What is the SMILES notation for 4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid?
The canonical SMILES for 4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid is CCC(C)(CC(C)NCCCC(=O)O)C(=O)O.
What is the InChIKey of 4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid?
The InChIKey is IMFBPIFMMBRIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-12(3,11(16)17)8-9(2)13-7-5-6-10(14)15/h9,13H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid?
4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropylamino)-2-ethyl-2-methylpentanoic acid is sourced from PubChem (CID 20661384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).