2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid

C13H20N2O3 — CID 145233707

IUPAC2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid
SMILESC=C/C=C(\C=C)C(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-3-7-10(4-2)12(16)15-9-6-5-8-11(14)13(17)18/h3-4,7,11H,1-2,5-6,8-9,14H2,(H,15,16)(H,17,18)/b10-7+
InChIKeyZALOGDMYLQZLEM-JXMROGBWSA-N
MW252.31 g/mol
LogP0.98
Rot. Bonds9

About 2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid

2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid (PubChem CID 145233707) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid
PubChem CID145233707
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid
SMILESC=C/C=C(\C=C)C(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-3-7-10(4-2)12(16)15-9-6-5-8-11(14)13(17)18/h3-4,7,11H,1-2,5-6,8-9,14H2,(H,15,16)(H,17,18)/b10-7+
InChIKeyZALOGDMYLQZLEM-JXMROGBWSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.98
H-Bond Donors ≤ 53
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 18634837
H-Lys(crotonyl)-OH
CID 91811002
(S)-2-Amino-6-methacrylamidohexanoic acid
CID 18391586
Crotonyllysine
CID 22838750
Acryloyllysine
CID 53855319
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
(S)-6-Acrylamido-2-aminohexanoic acid
CID 11641210
2-Amino-6-(prop-2-enoylamino)hexanoic acid
CID 324201
N-crotonoylaminocaproic acid
CID 43469928
Hemoglobin Crosfumaril (Bovine)
CID 86278351
6-Amino-2-(2-methylprop-2-enoylamino)hexanoic acid
CID 10375952
(2R)-6-amino-2-(prop-2-enoylamino)hexanoic acid
CID 18634838

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid (CID 145233707) is 2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid is C=C/C=C(\C=C)C(=O)NCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid?
The InChIKey is ZALOGDMYLQZLEM-JXMROGBWSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-7-10(4-2)12(16)15-9-6-5-8-11(14)13(17)18/h3-4,7,11H,1-2,5-6,8-9,14H2,(H,15,16)(H,17,18)/b10-7+.
What are the key properties of 2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid?
2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoic acid is sourced from PubChem (CID 145233707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).