6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid

C18H26N2O3 — CID 174013777

IUPAC6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid
SMILESCC(C)NC(CCCCNC(=O)C1=C/C=C\C=C/C=C1)C(=O)O
InChIInChI=1S/C18H26N2O3/c1-14(2)20-16(18(22)23)12-8-9-13-19-17(21)15-10-6-4-3-5-7-11-15/h3-7,10-11,14,16,20H,8-9,12-13H2,1-2H3,(H,19,21)(H,22,23)/b4-3-,5-3-,6-4-,7-5?,10-6?,11-7?,15-10?,15-11?
InChIKeyAAXNSUDOROOJSM-ZZXPQMNSSA-N
MW318.42 g/mol
LogP2.33
Rot. Bonds9

About 6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid

6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid (PubChem CID 174013777) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid
PubChem CID174013777
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid
SMILESCC(C)NC(CCCCNC(=O)C1=C/C=C\C=C/C=C1)C(=O)O
InChIInChI=1S/C18H26N2O3/c1-14(2)20-16(18(22)23)12-8-9-13-19-17(21)15-10-6-4-3-5-7-11-15/h3-7,10-11,14,16,20H,8-9,12-13H2,1-2H3,(H,19,21)(H,22,23)/b4-3-,5-3-,6-4-,7-5?,10-6?,11-7?,15-10?,15-11?
InChIKeyAAXNSUDOROOJSM-ZZXPQMNSSA-N
XLogP2.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.33
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-(propan-2-ylamino)hexanoic acid?
The IUPAC name of 6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid (CID 174013777) is 6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid.
What is the SMILES notation for 6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid?
The canonical SMILES for 6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid is CC(C)NC(CCCCNC(=O)C1=C/C=C\C=C/C=C1)C(=O)O.
What is the InChIKey of 6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid?
The InChIKey is AAXNSUDOROOJSM-ZZXPQMNSSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14(2)20-16(18(22)23)12-8-9-13-19-17(21)15-10-6-4-3-5-7-11-15/h3-7,10-11,14,16,20H,8-9,12-13H2,1-2H3,(H,19,21)(H,22,23)/b4-3-,5-3-,6-4-,7-5?,10-6?,11-7?,15-10?,15-11?.
What are the key properties of 6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid?
6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid has a molecular weight of 318.42 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclooctatetraenecarbonylamino)-2-(propan-2-ylamino)hexanoic acid is sourced from PubChem (CID 174013777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).