3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid

C31H45N3O3 — CID 68909002

About 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid

3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid (PubChem CID 68909002) has the molecular formula C31H45N3O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid
• PubChem CID: 68909002
• Molecular Formula: C31H45N3O3
• Molecular Weight: 507.72 g/mol
• Exact Mass: 507.35
• IUPAC Name: 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid
• SMILES: CC(C)c1ccc(NC(=O)N(Cc2ccc(CNCCC(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc1
• InChI: InChI=1S/C31H45N3O3/c1-22(2)25-10-14-27(15-11-25)33-30(37)34(28-16-12-26(13-17-28)31(3,4)5)21-24-8-6-23(7-9-24)20-32-19-18-29(35)36/h6-11,14-15,22,26,28,32H,12-13,16-21H2,1-5H3,(H,33,37)(H,35,36)
• InChIKey: FVSXDOSRBJMXIB-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.72
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid?

The IUPAC name of 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid (CID 68909002) is 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid.

What is the SMILES notation for 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid?

The canonical SMILES for 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid is CC(C)c1ccc(NC(=O)N(Cc2ccc(CNCCC(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc1.

What is the InChIKey of 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid?

The InChIKey is FVSXDOSRBJMXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3/c1-22(2)25-10-14-27(15-11-25)33-30(37)34(28-16-12-26(13-17-28)31(3,4)5)21-24-8-6-23(7-9-24)20-32-19-18-29(35)36/h6-11,14-15,22,26,28,32H,12-13,16-21H2,1-5H3,(H,33,37)(H,35,36).

What are the key properties of 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid?

3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid has a molecular weight of 507.72 g/mol, XLogP of 7.01, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 68909002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).