N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid

C26H48N2O4 — CID 66704134

IUPACN-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO4.C12H23N/c1-5-6-7-8-9-10-11(12(16)17)15-13(18)19-14(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5,11H,1,6-10H2,2-4H3,(H,15,18)(H,16,17);11-13H,1-10H2/t11-;/m0./s1
InChIKeyGBSHCAUNLCMNQY-MERQFXBCSA-N
MW452.68 g/mol
LogP6.34
Rot. Bonds10

About N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid

N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid (PubChem CID 66704134) has the molecular formula C26H48N2O4 and a molecular weight of 452.68 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
PubChem CID66704134
Molecular FormulaC26H48N2O4
Molecular Weight452.68 g/mol
Exact Mass452.36
IUPAC NameN-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
SMILESC1CCC(NC2CCCCC2)CC1.C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H25NO4.C12H23N/c1-5-6-7-8-9-10-11(12(16)17)15-13(18)19-14(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5,11H,1,6-10H2,2-4H3,(H,15,18)(H,16,17);11-13H,1-10H2/t11-;/m0./s1
InChIKeyGBSHCAUNLCMNQY-MERQFXBCSA-N
XLogP6.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid with MolForge

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Related Compounds

2-(Boc-amino)oct-7-enoic acid
CID 22556529
(2S)-2-(Boc-amino)-6-heptenoic acid
CID 11172571
(2S)-N-Boc-amino-non-8-enoic acid
CID 11507316
Boc-4,5-dehydro-leu-OH dcha
CID 2755920
(2S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 21083648
5-Fluoro-2,6-di-tert-butoxycarbonylamino-7-octenoic acid
CID 53927078
5-Fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 58801166
5,5-Difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 58801297
(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 59554172
(2R)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 154008980
(2R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 154008981
(2s,9z)-2-(t-Butoxycarbonylamino)-octadec-9-enoic acid
CID 12989724

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid (CID 66704134) is N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid is C1CCC(NC2CCCCC2)CC1.C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The InChIKey is GBSHCAUNLCMNQY-MERQFXBCSA-N. The full InChI is InChI=1S/C14H25NO4.C12H23N/c1-5-6-7-8-9-10-11(12(16)17)15-13(18)19-14(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5,11H,1,6-10H2,2-4H3,(H,15,18)(H,16,17);11-13H,1-10H2/t11-;/m0./s1.
What are the key properties of N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid has a molecular weight of 452.68 g/mol, XLogP of 6.34, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid is sourced from PubChem (CID 66704134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).