4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid

C12H20N2O4 — CID 123762567

IUPAC4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=CC(C(C)C)N(C)C(=O)CNC=O)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-8(2)10(5-9(3)12(17)18)14(4)11(16)6-13-7-15/h5,7-8,10H,6H2,1-4H3,(H,13,15)(H,17,18)
InChIKeyHJJDYZWRWCJIDS-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.25
Rot. Bonds7

About 4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid

4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 123762567) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID123762567
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCC(=CC(C(C)C)N(C)C(=O)CNC=O)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-8(2)10(5-9(3)12(17)18)14(4)11(16)6-13-7-15/h5,7-8,10H,6H2,1-4H3,(H,13,15)(H,17,18)
InChIKeyHJJDYZWRWCJIDS-UHFFFAOYSA-N
XLogP0.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2-methylpent-2-enoic acid
CID 89273190
N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273131
benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine
CID 160541168
(4S)-4-[(2-formamidoacetyl)-methylamino]-N,2,5-trimethylhex-2-enamide
CID 123780074
(4S)-N,N-diethyl-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enamide
CID 123156342
(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;1-(2-methylbut-3-yn-2-yl)piperidine;propane
CID 158079545
N-[(E,3S)-6-(azepan-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273306
(E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158369721
N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273312
N-[(E,3S)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273389
(2S)-2-[(2-formamidoacetyl)-methylamino]-3-methylbutanoic acid
CID 89273133
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 123823684

Frequently Asked Questions

What is the IUPAC name of 4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of 4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid (CID 123762567) is 4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for 4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for 4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=CC(C(C)C)N(C)C(=O)CNC=O)C(=O)O.
What is the InChIKey of 4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is HJJDYZWRWCJIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8(2)10(5-9(3)12(17)18)14(4)11(16)6-13-7-15/h5,7-8,10H,6H2,1-4H3,(H,13,15)(H,17,18).
What are the key properties of 4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid?
4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 123762567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).