7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid

C11H16N2O3 — CID 91025113

IUPAC7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid
SMILESCC(=CCCCCNC(=O)CC#N)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-9(11(15)16)5-3-2-4-8-13-10(14)6-7-12/h5H,2-4,6,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyWFFKEGPXWNLLNX-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.22
Rot. Bonds7

About 7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid

7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid (PubChem CID 91025113) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid
PubChem CID91025113
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid
SMILESCC(=CCCCCNC(=O)CC#N)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-9(11(15)16)5-3-2-4-8-13-10(14)6-7-12/h5H,2-4,6,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyWFFKEGPXWNLLNX-UHFFFAOYSA-N
XLogP1.22
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-cyano-N-icosylacetamide
CID 87316751
N-[4-[(2-cyanoacetyl)amino]butyl]-2-methylprop-2-enamide
CID 146301935
(E)-7-bromo-2-methylhept-2-enoic acid
CID 87183825
(E)-6-(butylamino)-2-methyl-6-oxohex-2-enoic acid
CID 87198210
2-cyano-N-hex-5-ynylacetamide
CID 104920077
2-cyano-N-[4-(diethylamino)butyl]acetamide
CID 22689010
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
N-[2-[(2-cyanoacetyl)amino]ethyl]-4-oxopentanamide
CID 108537366
2-cyano-N-(3-methylbut-3-enyl)acetamide
CID 131228033

Frequently Asked Questions

What is the IUPAC name of 7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid?
The IUPAC name of 7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid (CID 91025113) is 7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid.
What is the SMILES notation for 7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid?
The canonical SMILES for 7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid is CC(=CCCCCNC(=O)CC#N)C(=O)O.
What is the InChIKey of 7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid?
The InChIKey is WFFKEGPXWNLLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-9(11(15)16)5-3-2-4-8-13-10(14)6-7-12/h5H,2-4,6,8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid?
7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-cyanoacetyl)amino]-2-methylhept-2-enoic acid is sourced from PubChem (CID 91025113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).