4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid

C12H23NO4 — CID 87606729

IUPAC4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H23NO4/c1-11(2,7-5-9(14)15)13-12(3,4)8-6-10(16)17/h13H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyGFSOEKNQCZDPFT-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.86
Rot. Bonds8

About 4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid

4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid (PubChem CID 87606729) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid
PubChem CID87606729
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H23NO4/c1-11(2,7-5-9(14)15)13-12(3,4)8-6-10(16)17/h13H,5-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyGFSOEKNQCZDPFT-UHFFFAOYSA-N
XLogP1.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid (CID 87606729) is 4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid?
The InChIKey is GFSOEKNQCZDPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-11(2,7-5-9(14)15)13-12(3,4)8-6-10(16)17/h13H,5-8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid?
4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxy-2-methylbutan-2-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 87606729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).