N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C30H50N2O4S — CID 74764896

About N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 74764896) has the molecular formula C30H50N2O4S and a molecular weight of 534.81 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• PubChem CID: 74764896
• Molecular Formula: C30H50N2O4S
• Molecular Weight: 534.81 g/mol
• Exact Mass: 534.35
• IUPAC Name: N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• SMILES: C1CCC(NC2CCCCC2)CC1.Cc1ccc(CSC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)O)cc1
• InChI: InChI=1S/C18H27NO4S.C12H23N/c1-12-7-9-13(10-8-12)11-24-18(5,6)14(15(20)21)19-16(22)23-17(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21);11-13H,1-10H2
• InChIKey: XIWRVVSYJKYAIZ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.81
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The IUPAC name of N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 74764896) is N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

What is the SMILES notation for N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The canonical SMILES for N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is C1CCC(NC2CCCCC2)CC1.Cc1ccc(CSC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)O)cc1.

What is the InChIKey of N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The InChIKey is XIWRVVSYJKYAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S.C12H23N/c1-12-7-9-13(10-8-12)11-24-18(5,6)14(15(20)21)19-16(22)23-17(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21);11-13H,1-10H2.

What are the key properties of N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 534.81 g/mol, XLogP of 7.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexylcyclohexanamine;3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 74764896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).