4-(tert-butylamino)but-2-enoic acid

C8H15NO2 — CID 174144890

IUPAC4-(tert-butylamino)but-2-enoic acid
SMILESCC(C)(C)NCC=CC(=O)O
InChIInChI=1S/C8H15NO2/c1-8(2,3)9-6-4-5-7(10)11/h4-5,9H,6H2,1-3H3,(H,10,11)
InChIKeyZJFLPHSJNXXYEP-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.02
Rot. Bonds3

About 4-(tert-butylamino)but-2-enoic acid

4-(tert-butylamino)but-2-enoic acid (PubChem CID 174144890) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 4-(tert-butylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-(tert-butylamino)but-2-enoic acid
PubChem CID174144890
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name4-(tert-butylamino)but-2-enoic acid
SMILESCC(C)(C)NCC=CC(=O)O
InChIInChI=1S/C8H15NO2/c1-8(2,3)9-6-4-5-7(10)11/h4-5,9H,6H2,1-3H3,(H,10,11)
InChIKeyZJFLPHSJNXXYEP-UHFFFAOYSA-N
XLogP1.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)but-2-enoic acid?
The IUPAC name of 4-(tert-butylamino)but-2-enoic acid (CID 174144890) is 4-(tert-butylamino)but-2-enoic acid.
What is the SMILES notation for 4-(tert-butylamino)but-2-enoic acid?
The canonical SMILES for 4-(tert-butylamino)but-2-enoic acid is CC(C)(C)NCC=CC(=O)O.
What is the InChIKey of 4-(tert-butylamino)but-2-enoic acid?
The InChIKey is ZJFLPHSJNXXYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-8(2,3)9-6-4-5-7(10)11/h4-5,9H,6H2,1-3H3,(H,10,11).
What are the key properties of 4-(tert-butylamino)but-2-enoic acid?
4-(tert-butylamino)but-2-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)but-2-enoic acid is sourced from PubChem (CID 174144890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).