(E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid

C12H19NO3 — CID 19878194

IUPAC(E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid
SMILESC/C=C(/NC(=O)C1CC1C(C)(C)C)C(=O)O
InChIInChI=1S/C12H19NO3/c1-5-9(11(15)16)13-10(14)7-6-8(7)12(2,3)4/h5,7-8H,6H2,1-4H3,(H,13,14)(H,15,16)/b9-5+
InChIKeyUSHMRXSEAKPEMH-WEVVVXLNSA-N
MW225.29 g/mol
LogP1.77
Rot. Bonds3

About (E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid

(E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid (PubChem CID 19878194) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid
PubChem CID19878194
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid
SMILESC/C=C(/NC(=O)C1CC1C(C)(C)C)C(=O)O
InChIInChI=1S/C12H19NO3/c1-5-9(11(15)16)13-10(14)7-6-8(7)12(2,3)4/h5,7-8H,6H2,1-4H3,(H,13,14)(H,15,16)/b9-5+
InChIKeyUSHMRXSEAKPEMH-WEVVVXLNSA-N
XLogP1.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.77
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)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid?
The IUPAC name of (E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid (CID 19878194) is (E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid is C/C=C(/NC(=O)C1CC1C(C)(C)C)C(=O)O.
What is the InChIKey of (E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid?
The InChIKey is USHMRXSEAKPEMH-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-9(11(15)16)13-10(14)7-6-8(7)12(2,3)4/h5,7-8H,6H2,1-4H3,(H,13,14)(H,15,16)/b9-5+.
What are the key properties of (E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid?
(E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid is sourced from PubChem (CID 19878194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).