4-(ditert-butylamino)-2-methylidenebutanoic acid

C13H25NO2 — CID 21433772

IUPAC4-(ditert-butylamino)-2-methylidenebutanoic acid
SMILESC=C(CCN(C(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-10(11(15)16)8-9-14(12(2,3)4)13(5,6)7/h1,8-9H2,2-7H3,(H,15,16)
InChIKeyVAPBNOOGNMMXOI-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.92
Rot. Bonds4

About 4-(ditert-butylamino)-2-methylidenebutanoic acid

4-(ditert-butylamino)-2-methylidenebutanoic acid (PubChem CID 21433772) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-(ditert-butylamino)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-(ditert-butylamino)-2-methylidenebutanoic acid
PubChem CID21433772
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-(ditert-butylamino)-2-methylidenebutanoic acid
SMILESC=C(CCN(C(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-10(11(15)16)8-9-14(12(2,3)4)13(5,6)7/h1,8-9H2,2-7H3,(H,15,16)
InChIKeyVAPBNOOGNMMXOI-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.92
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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Related Compounds

4-(Dimethylamino)-2-methylidenebutanoic acid
CID 10396943
4-(Diethylamino)-2-methylenebutanoic acid
CID 18522880
4-(Dimethylamino)-2-methylidenepentanoic acid
CID 10351935
4-[Ethyl(dimethyl)azaniumyl]-2-methylidenebutanoate
CID 17895738
3-Carboxybut-3-enyl-ethyl-dimethylazanium
CID 17895739
4-(Dioctylamino)-2-methylidenebutanoic acid
CID 20296785
4-(Tert-butylamino)-2-methylidenebutanoic acid
CID 20301324
4-(Didodecylamino)-2-methylidenebutanoic acid
CID 21311727
4-(Diethylamino)-2-methylidenehexanoic acid
CID 21651897
4-(Dibutylamino)-2-methylidenebutanoic acid
CID 21653822
4-[2-(Dimethylamino)ethyl-methylamino]-2-methylidenebutanoic acid
CID 21694367
4-[Di(propan-2-yl)amino]-2-methylidenebutanoic acid
CID 23065072

Frequently Asked Questions

What is the IUPAC name of 4-(ditert-butylamino)-2-methylidenebutanoic acid?
The IUPAC name of 4-(ditert-butylamino)-2-methylidenebutanoic acid (CID 21433772) is 4-(ditert-butylamino)-2-methylidenebutanoic acid.
What is the SMILES notation for 4-(ditert-butylamino)-2-methylidenebutanoic acid?
The canonical SMILES for 4-(ditert-butylamino)-2-methylidenebutanoic acid is C=C(CCN(C(C)(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of 4-(ditert-butylamino)-2-methylidenebutanoic acid?
The InChIKey is VAPBNOOGNMMXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(11(15)16)8-9-14(12(2,3)4)13(5,6)7/h1,8-9H2,2-7H3,(H,15,16).
What are the key properties of 4-(ditert-butylamino)-2-methylidenebutanoic acid?
4-(ditert-butylamino)-2-methylidenebutanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ditert-butylamino)-2-methylidenebutanoic acid is sourced from PubChem (CID 21433772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).