4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid

C11H21NO2 — CID 23065072

IUPAC4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid
SMILESC=C(CCN(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-8(2)12(9(3)4)7-6-10(5)11(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyIKOHOWIUHMJHJQ-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.14
Rot. Bonds6

About 4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid

4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid (PubChem CID 23065072) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid
PubChem CID23065072
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid
SMILESC=C(CCN(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-8(2)12(9(3)4)7-6-10(5)11(13)14/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyIKOHOWIUHMJHJQ-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid?
The IUPAC name of 4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid (CID 23065072) is 4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid.
What is the SMILES notation for 4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid?
The canonical SMILES for 4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid is C=C(CCN(C(C)C)C(C)C)C(=O)O.
What is the InChIKey of 4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid?
The InChIKey is IKOHOWIUHMJHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(2)12(9(3)4)7-6-10(5)11(13)14/h8-9H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid?
4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[di(propan-2-yl)amino]-2-methylidenebutanoic acid is sourced from PubChem (CID 23065072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).