N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid

C23H42N2O5S — CID 163285207

IUPACN-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.[2H]C([2H])([2H])C(=O)N[C@@H](CSC(C)CC(=O)OCC)C(=O)O
InChIInChI=1S/C12H23N.C11H19NO5S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4-17-10(14)5-7(2)18-6-9(11(15)16)12-8(3)13/h11-13H,1-10H2;7,9H,4-6H2,1-3H3,(H,12,13)(H,15,16)/t;7?,9-/m.0/s1/i;3D3
InChIKeyFYVYAHSGHJGRFX-JKHKOTSKSA-N
MW461.68 g/mol
LogP3.89
Rot. Bonds11

About N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid

N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid (PubChem CID 163285207) has the molecular formula C23H42N2O5S and a molecular weight of 461.68 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
PubChem CID163285207
Molecular FormulaC23H42N2O5S
Molecular Weight461.68 g/mol
Exact Mass461.30
IUPAC NameN-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.[2H]C([2H])([2H])C(=O)N[C@@H](CSC(C)CC(=O)OCC)C(=O)O
InChIInChI=1S/C12H23N.C11H19NO5S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4-17-10(14)5-7(2)18-6-9(11(15)16)12-8(3)13/h11-13H,1-10H2;7,9H,4-6H2,1-3H3,(H,12,13)(H,15,16)/t;7?,9-/m.0/s1/i;3D3
InChIKeyFYVYAHSGHJGRFX-JKHKOTSKSA-N
XLogP3.89
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.68
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine
CID 139600524
3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine)
CID 163409017
N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
CID 139026060
N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71312107
(2S)-2-[(2-cyclohexylacetyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039239
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
ethyl 4-(cyclooctylamino)cyclohexane-1-carboxylate
CID 60934314
ethyl 4-(cycloheptylamino)cyclohexane-1-carboxylate
CID 54867024
ethyl 3-[[(1R)-1-cycloheptylethyl]amino]butanoate
CID 81391748
(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107774237
(2R)-2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
CID 46780019
ethyl 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylacetate
CID 78760581

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid (CID 163285207) is N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid is C1CCC(NC2CCCCC2)CC1.[2H]C([2H])([2H])C(=O)N[C@@H](CSC(C)CC(=O)OCC)C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The InChIKey is FYVYAHSGHJGRFX-JKHKOTSKSA-N. The full InChI is InChI=1S/C12H23N.C11H19NO5S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4-17-10(14)5-7(2)18-6-9(11(15)16)12-8(3)13/h11-13H,1-10H2;7,9H,4-6H2,1-3H3,(H,12,13)(H,15,16)/t;7?,9-/m.0/s1/i;3D3.
What are the key properties of N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid has a molecular weight of 461.68 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid is sourced from PubChem (CID 163285207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).