6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid

C16H22N2O3 — CID 156744584

IUPAC6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid
SMILESCNC(CCCCNC(=O)C1=C/C=C\C=C/C=C\1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-17-14(16(20)21)11-7-8-12-18-15(19)13-9-5-3-2-4-6-10-13/h2-6,9-10,14,17H,7-8,11-12H2,1H3,(H,18,19)(H,20,21)/b3-2-,4-2-,5-3-,6-4-,9-5-,10-6-,13-9+,13-10+
InChIKeyQVLAIUBYCAMNJF-ZANCJFHMSA-N
MW290.36 g/mol
LogP1.55
Rot. Bonds8

About 6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid

6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid (PubChem CID 156744584) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid
PubChem CID156744584
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid
SMILESCNC(CCCCNC(=O)C1=C/C=C\C=C/C=C\1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-17-14(16(20)21)11-7-8-12-18-15(19)13-9-5-3-2-4-6-10-13/h2-6,9-10,14,17H,7-8,11-12H2,1H3,(H,18,19)(H,20,21)/b3-2-,4-2-,5-3-,6-4-,9-5-,10-6-,13-9+,13-10+
InChIKeyQVLAIUBYCAMNJF-ZANCJFHMSA-N
XLogP1.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N2-(2-Methylacryloyl)-L-lysine
CID 18634837
H-Lys(crotonyl)-OH
CID 91811002
(2S)-6-amino-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]hexanoic acid
CID 44139048
N-goshuyoyl lysine
CID 171120690
Crotonyllysine
CID 22838750
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
(2S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid
CID 139207940
NA-Lys 20:4(5Z,8Z,11Z,14Z)
CID 171116920
N-crotonoylaminocaproic acid
CID 43469928
Epavir
CID 85046202
(2S,3S)-2-(docosa-2,4,6,8,10,12-hexaenoylamino)-3-methylpentanoic acid
CID 177637978
N-Arachidonoyl Lysine
CID 156963065

Frequently Asked Questions

What is the IUPAC name of 6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid?
The IUPAC name of 6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid (CID 156744584) is 6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid.
What is the SMILES notation for 6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid?
The canonical SMILES for 6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid is CNC(CCCCNC(=O)C1=C/C=C\C=C/C=C\1)C(=O)O.
What is the InChIKey of 6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid?
The InChIKey is QVLAIUBYCAMNJF-ZANCJFHMSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-17-14(16(20)21)11-7-8-12-18-15(19)13-9-5-3-2-4-6-10-13/h2-6,9-10,14,17H,7-8,11-12H2,1H3,(H,18,19)(H,20,21)/b3-2-,4-2-,5-3-,6-4-,9-5-,10-6-,13-9+,13-10+.
What are the key properties of 6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid?
6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclooctatetraenecarbonylamino)-2-(methylamino)hexanoic acid is sourced from PubChem (CID 156744584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).