(Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid

C13H23NO4 — CID 155298737

IUPAC(Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid
SMILESCCCC(C)OC(C)(C)CNC(=O)/C=C\C(=O)O
InChIInChI=1S/C13H23NO4/c1-5-6-10(2)18-13(3,4)9-14-11(15)7-8-12(16)17/h7-8,10H,5-6,9H2,1-4H3,(H,14,15)(H,16,17)/b8-7-
InChIKeyIVUBDYLEYYGMTK-FPLPWBNLSA-N
MW257.33 g/mol
LogP1.73
Rot. Bonds8

About (Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid

(Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 155298737) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid
PubChem CID155298737
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid
SMILESCCCC(C)OC(C)(C)CNC(=O)/C=C\C(=O)O
InChIInChI=1S/C13H23NO4/c1-5-6-10(2)18-13(3,4)9-14-11(15)7-8-12(16)17/h7-8,10H,5-6,9H2,1-4H3,(H,14,15)(H,16,17)/b8-7-
InChIKeyIVUBDYLEYYGMTK-FPLPWBNLSA-N
XLogP1.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid (CID 155298737) is (Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid is CCCC(C)OC(C)(C)CNC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is IVUBDYLEYYGMTK-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-6-10(2)18-13(3,4)9-14-11(15)7-8-12(16)17/h7-8,10H,5-6,9H2,1-4H3,(H,14,15)(H,16,17)/b8-7-.
What are the key properties of (Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid?
(Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2-methyl-2-pentan-2-yloxypropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 155298737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).