(E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid

C12H23NO2 — CID 103246914

IUPAC(E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid
SMILESCC(C)(C)CC(C)(C)NC/C=C/C(=O)O
InChIInChI=1S/C12H23NO2/c1-11(2,3)9-12(4,5)13-8-6-7-10(14)15/h6-7,13H,8-9H2,1-5H3,(H,14,15)/b7-6+
InChIKeyTUDAXNVWJDYBDB-VOTSOKGWSA-N
MW213.32 g/mol
LogP2.43
Rot. Bonds5

About (E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid

(E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid (PubChem CID 103246914) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid
PubChem CID103246914
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid
SMILESCC(C)(C)CC(C)(C)NC/C=C/C(=O)O
InChIInChI=1S/C12H23NO2/c1-11(2,3)9-12(4,5)13-8-6-7-10(14)15/h6-7,13H,8-9H2,1-5H3,(H,14,15)/b7-6+
InChIKeyTUDAXNVWJDYBDB-VOTSOKGWSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.43
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

4-Oxo-4-[(1,1,3,3-tetramethylbutyl)amino]but-2-enoic acid
CID 6104993
4-Oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid
CID 257480
(Z)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid
CID 5357725
2-Methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid
CID 91285644
(E)-4-(tert-butylamino)but-2-enoic acid
CID 103606247
(Z)-but-2-enedioic acid;N-ethyl-3-methylpentan-3-amine
CID 162338900
4-(Pentylamino)but-2-enoic acid
CID 173170624
4-(Tert-butylamino)but-2-enoic acid
CID 174144890
4-Oxo-4-[(2,2,3,3-tetramethylcyclopropyl)amino]but-2-enoic acid
CID 79357904
ethyl (E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoate
CID 80547694
(E)-4-(pentylamino)but-2-enoic acid
CID 87840277
(E)-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230414

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid (CID 103246914) is (E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid is CC(C)(C)CC(C)(C)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid?
The InChIKey is TUDAXNVWJDYBDB-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H23NO2/c1-11(2,3)9-12(4,5)13-8-6-7-10(14)15/h6-7,13H,8-9H2,1-5H3,(H,14,15)/b7-6+.
What are the key properties of (E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid?
(E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 103246914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).