2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid

C25H41BrN2O7S — CID 118276656

About 2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid

2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid (PubChem CID 118276656) has the molecular formula C25H41BrN2O7S and a molecular weight of 593.58 g/mol. Its IUPAC name is 2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
• PubChem CID: 118276656
• Molecular Formula: C25H41BrN2O7S
• Molecular Weight: 593.58 g/mol
• Exact Mass: 592.18
• IUPAC Name: 2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
• SMILES: Cc1ccc(N(CCBr)CCOS(C)(=O)=O)cc1C[C@@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C25H41BrN2O7S/c1-17-9-10-19(28(12-11-26)13-14-34-36(8,32)33)15-18(17)16-20(21(22(29)30)24(2,3)4)27-23(31)35-25(5,6)7/h9-10,15,20-21H,11-14,16H2,1-8H3,(H,27,31)(H,29,30)/t20-,21?/m1/s1
• InChIKey: VDGUBGUUWWUWDR-VQCQRNETSA-N
• XLogP: 4.36
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid (CID 118276656) is 2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid is Cc1ccc(N(CCBr)CCOS(C)(=O)=O)cc1C[C@@H](NC(=O)OC(C)(C)C)C(C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid?

The InChIKey is VDGUBGUUWWUWDR-VQCQRNETSA-N. The full InChI is InChI=1S/C25H41BrN2O7S/c1-17-9-10-19(28(12-11-26)13-14-34-36(8,32)33)15-18(17)16-20(21(22(29)30)24(2,3)4)27-23(31)35-25(5,6)7/h9-10,15,20-21H,11-14,16H2,1-8H3,(H,27,31)(H,29,30)/t20-,21?/m1/s1.

What are the key properties of 2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid?

2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid has a molecular weight of 593.58 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-2-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 118276656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).