2,6-bis(prop-2-enoylamino)hexanoic acid

C24H36N4O8 — CID 156696069

IUPAC2,6-bis(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCCC(NC(=O)C=C)C(=O)O.C=CC(=O)NCCCCC(NC(=O)C=C)C(=O)O
InChIInChI=1S/2C12H18N2O4/c2*1-3-10(15)13-8-6-5-7-9(12(17)18)14-11(16)4-2/h2*3-4,9H,1-2,5-8H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyTYNIKUAAEWOOCI-UHFFFAOYSA-N
MW508.57 g/mol
LogP0.43
Rot. Bonds18

About 2,6-bis(prop-2-enoylamino)hexanoic acid

2,6-bis(prop-2-enoylamino)hexanoic acid (PubChem CID 156696069) has the molecular formula C24H36N4O8 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2,6-bis(prop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name2,6-bis(prop-2-enoylamino)hexanoic acid
PubChem CID156696069
Molecular FormulaC24H36N4O8
Molecular Weight508.57 g/mol
Exact Mass508.25
IUPAC Name2,6-bis(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCCC(NC(=O)C=C)C(=O)O.C=CC(=O)NCCCCC(NC(=O)C=C)C(=O)O
InChIInChI=1S/2C12H18N2O4/c2*1-3-10(15)13-8-6-5-7-9(12(17)18)14-11(16)4-2/h2*3-4,9H,1-2,5-8H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyTYNIKUAAEWOOCI-UHFFFAOYSA-N
XLogP0.43
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 50.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 152515110
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
CID 86044187
(2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid
CID 11641210
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
(2S)-5-(dimethylamino)-2-(prop-2-enoylamino)pentanoic acid
CID 54422723
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
2-(prop-2-enoylamino)pentanoic acid
CID 18798141
(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
CID 171060630
N-(8-methylnonyl)prop-2-enamide;prop-2-enoic acid
CID 158939992
2,6-bis(carboxyamino)hexanoic acid
CID 23574348
(2R)-2,6-bis(carbamoylamino)hexanoic acid
CID 2512815
6-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 87770315

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(prop-2-enoylamino)hexanoic acid?
The IUPAC name of 2,6-bis(prop-2-enoylamino)hexanoic acid (CID 156696069) is 2,6-bis(prop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 2,6-bis(prop-2-enoylamino)hexanoic acid?
The canonical SMILES for 2,6-bis(prop-2-enoylamino)hexanoic acid is C=CC(=O)NCCCCC(NC(=O)C=C)C(=O)O.C=CC(=O)NCCCCC(NC(=O)C=C)C(=O)O.
What is the InChIKey of 2,6-bis(prop-2-enoylamino)hexanoic acid?
The InChIKey is TYNIKUAAEWOOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N2O4/c2*1-3-10(15)13-8-6-5-7-9(12(17)18)14-11(16)4-2/h2*3-4,9H,1-2,5-8H2,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2,6-bis(prop-2-enoylamino)hexanoic acid?
2,6-bis(prop-2-enoylamino)hexanoic acid has a molecular weight of 508.57 g/mol, XLogP of 0.43, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 156696069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).