N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C22H42N2O4S2 — CID 71312107

IUPACN-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23N.C10H19NO4S2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-16-17-6-7(8(12)13)11-9(14)15-10(2,3)4/h11-13H,1-10H2;7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t;7-/m.0/s1
InChIKeyCWYYDDPYANGOGA-ZLTKDMPESA-N
MW462.72 g/mol
LogP5.61
Rot. Bonds8

About N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 71312107) has the molecular formula C22H42N2O4S2 and a molecular weight of 462.72 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID71312107
Molecular FormulaC22H42N2O4S2
Molecular Weight462.72 g/mol
Exact Mass462.26
IUPAC NameN-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23N.C10H19NO4S2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-16-17-6-7(8(12)13)11-9(14)15-10(2,3)4/h11-13H,1-10H2;7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t;7-/m.0/s1
InChIKeyCWYYDDPYANGOGA-ZLTKDMPESA-N
XLogP5.61
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
N-cyclohexylcyclohexanamine;(2R)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 122173545
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;N-cyclohexylcyclohexanamine
CID 12017189
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2828510
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487677
(2R)-3-[[(2R)-2-carboxy-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139811795
N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139209028

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 71312107) is N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C1CCC(NC2CCCCC2)CC1.CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is CWYYDDPYANGOGA-ZLTKDMPESA-N. The full InChI is InChI=1S/C12H23N.C10H19NO4S2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-16-17-6-7(8(12)13)11-9(14)15-10(2,3)4/h11-13H,1-10H2;7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t;7-/m.0/s1.
What are the key properties of N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 462.72 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 71312107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).