3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid

C27H34Cl2FN3O5 — CID 175696520

About 3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid

3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid (PubChem CID 175696520) has the molecular formula C27H34Cl2FN3O5 and a molecular weight of 570.49 g/mol. Its IUPAC name is 3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
• PubChem CID: 175696520
• Molecular Formula: C27H34Cl2FN3O5
• Molecular Weight: 570.49 g/mol
• Exact Mass: 569.19
• IUPAC Name: 3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCCC(=O)NC(C(=O)O)C(c1ccc(F)cc1)c1ccc(N(CCCl)CCCl)cc1
• InChI: InChI=1S/C27H34Cl2FN3O5/c1-27(2,3)38-26(37)31-15-12-22(34)32-24(25(35)36)23(18-4-8-20(30)9-5-18)19-6-10-21(11-7-19)33(16-13-28)17-14-29/h4-11,23-24H,12-17H2,1-3H3,(H,31,37)(H,32,34)(H,35,36)
• InChIKey: QHSKFLXZTXZTGJ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.49
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid?

The IUPAC name of 3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid (CID 175696520) is 3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid.

What is the SMILES notation for 3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid?

The canonical SMILES for 3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid is CC(C)(C)OC(=O)NCCC(=O)NC(C(=O)O)C(c1ccc(F)cc1)c1ccc(N(CCCl)CCCl)cc1.

What is the InChIKey of 3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid?

The InChIKey is QHSKFLXZTXZTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2FN3O5/c1-27(2,3)38-26(37)31-15-12-22(34)32-24(25(35)36)23(18-4-8-20(30)9-5-18)19-6-10-21(11-7-19)33(16-13-28)17-14-29/h4-11,23-24H,12-17H2,1-3H3,(H,31,37)(H,32,34)(H,35,36).

What are the key properties of 3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid?

3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid has a molecular weight of 570.49 g/mol, XLogP of 4.73, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[bis(2-chloroethyl)amino]phenyl]-3-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 175696520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).