4-(tert-butylamino)-3-methylbut-2-enoic acid

C9H17NO2 — CID 103235172

IUPAC4-(tert-butylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-7(5-8(11)12)6-10-9(2,3)4/h5,10H,6H2,1-4H3,(H,11,12)
InChIKeyVZBLPEVABWXKSL-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.41
Rot. Bonds3

About 4-(tert-butylamino)-3-methylbut-2-enoic acid

4-(tert-butylamino)-3-methylbut-2-enoic acid (PubChem CID 103235172) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-(tert-butylamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(tert-butylamino)-3-methylbut-2-enoic acid
PubChem CID103235172
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-(tert-butylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-7(5-8(11)12)6-10-9(2,3)4/h5,10H,6H2,1-4H3,(H,11,12)
InChIKeyVZBLPEVABWXKSL-UHFFFAOYSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250335
4-(2,2-Difluoroethylamino)-3-methylbut-2-enoic acid
CID 103260421
3-Methyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261909
3-Methyl-4-(4,4,4-trifluorobutan-2-ylamino)but-2-enoic acid
CID 105942363
3-Methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoic acid
CID 106215329
(E)-5-(tert-butylamino)-2-methylpent-2-enoic acid
CID 18650434
(E)-4-(tert-butylamino)-2-methylpent-2-enoic acid
CID 18679977
5-(Tert-butylamino)-2-methylpent-2-enoic acid
CID 53756817
4-(Butylamino)but-2-enoic acid
CID 54268400
2-Methyl-4-(propylamino)pent-2-enoic acid
CID 57097308
4-(Tert-butylamino)-2-methylbut-2-enoic acid
CID 57220833
(Z)-3-methyl-4-(methylamino)but-2-enoic acid
CID 57874591

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(tert-butylamino)-3-methylbut-2-enoic acid (CID 103235172) is 4-(tert-butylamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(tert-butylamino)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(tert-butylamino)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC(C)(C)C.
What is the InChIKey of 4-(tert-butylamino)-3-methylbut-2-enoic acid?
The InChIKey is VZBLPEVABWXKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(5-8(11)12)6-10-9(2,3)4/h5,10H,6H2,1-4H3,(H,11,12).
What are the key properties of 4-(tert-butylamino)-3-methylbut-2-enoic acid?
4-(tert-butylamino)-3-methylbut-2-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103235172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).