4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid

C13H26N2O3 — CID 23588256

IUPAC4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid
SMILESCC(C)CN(CC(=O)NCCCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-10(2)8-15(11(3)4)9-12(16)14-7-5-6-13(17)18/h10-11H,5-9H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyIKNVNGDXPYSKEL-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.33
Rot. Bonds9

About 4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid

4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid (PubChem CID 23588256) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid
PubChem CID23588256
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid
SMILESCC(C)CN(CC(=O)NCCCC(=O)O)C(C)C
InChIInChI=1S/C13H26N2O3/c1-10(2)8-15(11(3)4)9-12(16)14-7-5-6-13(17)18/h10-11H,5-9H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyIKNVNGDXPYSKEL-UHFFFAOYSA-N
XLogP1.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
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-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid (CID 23588256) is 4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid is CC(C)CN(CC(=O)NCCCC(=O)O)C(C)C.
What is the InChIKey of 4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid?
The InChIKey is IKNVNGDXPYSKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-10(2)8-15(11(3)4)9-12(16)14-7-5-6-13(17)18/h10-11H,5-9H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid?
4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-methylpropyl(propan-2-yl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 23588256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).