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

C12H21NO3 — CID 6104993

IUPAC(E)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid
SMILESCC(C)(C)CC(C)(C)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H21NO3/c1-11(2,3)8-12(4,5)13-9(14)6-7-10(15)16/h6-7H,8H2,1-5H3,(H,13,14)(H,15,16)/b7-6+
InChIKeyLDWOVVMBOIZDML-VOTSOKGWSA-N
MW227.30 g/mol
LogP1.96
Rot. Bonds4

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

(E)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid (PubChem CID 6104993) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (E)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid
PubChem CID6104993
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(E)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid
SMILESCC(C)(C)CC(C)(C)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H21NO3/c1-11(2,3)8-12(4,5)13-9(14)6-7-10(15)16/h6-7H,8H2,1-5H3,(H,13,14)(H,15,16)/b7-6+
InChIKeyLDWOVVMBOIZDML-VOTSOKGWSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.96
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-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid (CID 6104993) is (E)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid is CC(C)(C)CC(C)(C)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid?
The InChIKey is LDWOVVMBOIZDML-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2,3)8-12(4,5)13-9(14)6-7-10(15)16/h6-7H,8H2,1-5H3,(H,13,14)(H,15,16)/b7-6+.
What are the key properties of (E)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid?
(E)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 6104993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).