(E)-4-(tert-butylamino)-4-oxobut-2-enoic acid

C8H13NO3 — CID 6178598

IUPAC(E)-4-(tert-butylamino)-4-oxobut-2-enoic acid
SMILESCC(C)(C)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H13NO3/c1-8(2,3)9-6(10)4-5-7(11)12/h4-5H,1-3H3,(H,9,10)(H,11,12)/b5-4+
InChIKeySATFHIXOSISRKW-SNAWJCMRSA-N
MW171.20 g/mol
LogP0.54
Rot. Bonds2

About (E)-4-(tert-butylamino)-4-oxobut-2-enoic acid

(E)-4-(tert-butylamino)-4-oxobut-2-enoic acid (PubChem CID 6178598) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (E)-4-(tert-butylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(tert-butylamino)-4-oxobut-2-enoic acid
PubChem CID6178598
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(E)-4-(tert-butylamino)-4-oxobut-2-enoic acid
SMILESCC(C)(C)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H13NO3/c1-8(2,3)9-6(10)4-5-7(11)12/h4-5H,1-3H3,(H,9,10)(H,11,12)/b5-4+
InChIKeySATFHIXOSISRKW-SNAWJCMRSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.54
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 (E)-4-(tert-butylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(tert-butylamino)-4-oxobut-2-enoic acid (CID 6178598) is (E)-4-(tert-butylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(tert-butylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(tert-butylamino)-4-oxobut-2-enoic acid is CC(C)(C)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(tert-butylamino)-4-oxobut-2-enoic acid?
The InChIKey is SATFHIXOSISRKW-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2,3)9-6(10)4-5-7(11)12/h4-5H,1-3H3,(H,9,10)(H,11,12)/b5-4+.
What are the key properties of (E)-4-(tert-butylamino)-4-oxobut-2-enoic acid?
(E)-4-(tert-butylamino)-4-oxobut-2-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(tert-butylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 6178598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).