N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid

C22H40N2O4S — CID 139026060

IUPACN-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.[2H]C([2H])([2H])C(=O)N[C@@H](CSC/C=C(\C)CO)C(=O)O
InChIInChI=1S/C12H23N.C10H17NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(5-12)3-4-16-6-9(10(14)15)11-8(2)13/h11-13H,1-10H2;3,9,12H,4-6H2,1-2H3,(H,11,13)(H,14,15)/b;7-3+/t;9-/m.0/s1/i;2D3
InChIKeyHIXZZZMHIYDVNS-XEAINBLXSA-N
MW431.66 g/mol
LogP3.49
Rot. Bonds10

About N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid

N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid (PubChem CID 139026060) has the molecular formula C22H40N2O4S and a molecular weight of 431.66 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
PubChem CID139026060
Molecular FormulaC22H40N2O4S
Molecular Weight431.66 g/mol
Exact Mass431.29
IUPAC NameN-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.[2H]C([2H])([2H])C(=O)N[C@@H](CSC/C=C(\C)CO)C(=O)O
InChIInChI=1S/C12H23N.C10H17NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(5-12)3-4-16-6-9(10(14)15)11-8(2)13/h11-13H,1-10H2;3,9,12H,4-6H2,1-2H3,(H,11,13)(H,14,15)/b;7-3+/t;9-/m.0/s1/i;2D3
InChIKeyHIXZZZMHIYDVNS-XEAINBLXSA-N
XLogP3.49
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.66
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid (CID 139026060) is N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid is C1CCC(NC2CCCCC2)CC1.[2H]C([2H])([2H])C(=O)N[C@@H](CSC/C=C(\C)CO)C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The InChIKey is HIXZZZMHIYDVNS-XEAINBLXSA-N. The full InChI is InChI=1S/C12H23N.C10H17NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(5-12)3-4-16-6-9(10(14)15)11-8(2)13/h11-13H,1-10H2;3,9,12H,4-6H2,1-2H3,(H,11,13)(H,14,15)/b;7-3+/t;9-/m.0/s1/i;2D3.
What are the key properties of N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid has a molecular weight of 431.66 g/mol, XLogP of 3.49, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid is sourced from PubChem (CID 139026060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).