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

C12H18N2O4 — CID 58792649

IUPAC2,6-bis(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCCC(NC(=O)C=C)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-10(15)13-8-6-5-7-9(12(17)18)14-11(16)4-2/h3-4,9H,1-2,5-8H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyDAFCXKMMHOWGJJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.21
Rot. Bonds9

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

2,6-bis(prop-2-enoylamino)hexanoic acid (PubChem CID 58792649) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 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 CID58792649
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2,6-bis(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCCC(NC(=O)C=C)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-10(15)13-8-6-5-7-9(12(17)18)14-11(16)4-2/h3-4,9H,1-2,5-8H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyDAFCXKMMHOWGJJ-UHFFFAOYSA-N
XLogP0.21
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.21
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'}

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Related Compounds

N-Acetyl-L-Lysine
CID 92907
Ac-D-Lys-OH
CID 23390002
N2-Acetyl-DL-lysine
CID 192590
6-Acrylamidohexanoic Acid
CID 324200
N2-(4-Amino-1-oxobutyl)-L-lysine
CID 20849140
AC-Lys(AC)-OH
CID 7019608
N2-(2-Methylacryloyl)-L-lysine
CID 18634837
Acrylamidohexanoic acid
CID 22476910
(2S)-5-amino-5-oxo-2-(prop-2-enoylamino)pentanoic acid
CID 28170985
(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 71452150
H-Lys(crotonyl)-OH
CID 91811002
N-(1-carboxy-5-aminopentyl)glycylglycine
CID 147082

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 58792649) 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.
What is the InChIKey of 2,6-bis(prop-2-enoylamino)hexanoic acid?
The InChIKey is DAFCXKMMHOWGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-10(15)13-8-6-5-7-9(12(17)18)14-11(16)4-2/h3-4,9H,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 254.29 g/mol, XLogP of 0.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 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 58792649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).