3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid

C28H36N2O4 — CID 143098205

IUPAC3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid
SMILESCc1cc(CO/N=C2\CCCOc3cc(CNCCC(=O)O)ccc32)ccc1C1CCCCC1
InChIInChI=1S/C28H36N2O4/c1-20-16-22(10-11-24(20)23-6-3-2-4-7-23)19-34-30-26-8-5-15-33-27-17-21(9-12-25(26)27)18-29-14-13-28(31)32/h9-12,16-17,23,29H,2-8,13-15,18-19H2,1H3,(H,31,32)/b30-26+
InChIKeyCJWZCFKXOTWEKX-URGPHPNLSA-N
MW464.61 g/mol
LogP5.70
Rot. Bonds9

About 3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid

3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid (PubChem CID 143098205) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid
PubChem CID143098205
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid
SMILESCc1cc(CO/N=C2\CCCOc3cc(CNCCC(=O)O)ccc32)ccc1C1CCCCC1
InChIInChI=1S/C28H36N2O4/c1-20-16-22(10-11-24(20)23-6-3-2-4-7-23)19-34-30-26-8-5-15-33-27-17-21(9-12-25(26)27)18-29-14-13-28(31)32/h9-12,16-17,23,29H,2-8,13-15,18-19H2,1H3,(H,31,32)/b30-26+
InChIKeyCJWZCFKXOTWEKX-URGPHPNLSA-N
XLogP5.70
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane
CID 142971055
3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
CID 87544317
3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
CID 73085970
3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid
CID 91611620
3-[[6-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
CID 75057816
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid
CID 11179154
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane
CID 142971056
methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
CID 115232397
CID 89097102
CID 89097102
3-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propanoic acid
CID 43326860
3-[[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]methylamino]propanoic acid
CID 59773058

Frequently Asked Questions

What is the IUPAC name of 3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid (CID 143098205) is 3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid is Cc1cc(CO/N=C2\CCCOc3cc(CNCCC(=O)O)ccc32)ccc1C1CCCCC1.
What is the InChIKey of 3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid?
The InChIKey is CJWZCFKXOTWEKX-URGPHPNLSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-20-16-22(10-11-24(20)23-6-3-2-4-7-23)19-34-30-26-8-5-15-33-27-17-21(9-12-25(26)27)18-29-14-13-28(31)32/h9-12,16-17,23,29H,2-8,13-15,18-19H2,1H3,(H,31,32)/b30-26+.
What are the key properties of 3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid?
3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid has a molecular weight of 464.61 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid is sourced from PubChem (CID 143098205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).