5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid

C12H23NO2 — CID 57013021

IUPAC5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid
SMILESCC(=CCCN(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-9(2)13(10(3)4)8-6-7-11(5)12(14)15/h7,9-10H,6,8H2,1-5H3,(H,14,15)
InChIKeyHIYNVGBAVGTAPV-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.53
Rot. Bonds6

About 5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid

5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid (PubChem CID 57013021) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid
PubChem CID57013021
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid
SMILESCC(=CCCN(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-9(2)13(10(3)4)8-6-7-11(5)12(14)15/h7,9-10H,6,8H2,1-5H3,(H,14,15)
InChIKeyHIYNVGBAVGTAPV-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[di(propan-2-yl)amino]-2-methylpent-2-enoic 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 5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid?
The IUPAC name of 5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid (CID 57013021) is 5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid?
The canonical SMILES for 5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid is CC(=CCCN(C(C)C)C(C)C)C(=O)O.
What is the InChIKey of 5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid?
The InChIKey is HIYNVGBAVGTAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)13(10(3)4)8-6-7-11(5)12(14)15/h7,9-10H,6,8H2,1-5H3,(H,14,15).
What are the key properties of 5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid?
5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[di(propan-2-yl)amino]-2-methylpent-2-enoic acid is sourced from PubChem (CID 57013021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).