(Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

C21H28BrNO4 — CID 66702461

About (Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

(Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (PubChem CID 66702461) has the molecular formula C21H28BrNO4 and a molecular weight of 438.36 g/mol. Its IUPAC name is (Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

Molecular Properties

• Compound Name: (Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
• PubChem CID: 66702461
• Molecular Formula: C21H28BrNO4
• Molecular Weight: 438.36 g/mol
• Exact Mass: 437.12
• IUPAC Name: (Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](C/C=C(\c1ccc(Br)cc1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C21H28BrNO4/c1-21(2,3)27-20(26)23-18(19(24)25)13-12-17(14-6-4-5-7-14)15-8-10-16(22)11-9-15/h8-12,14,18H,4-7,13H2,1-3H3,(H,23,26)(H,24,25)/b17-12-/t18-/m0/s1
• InChIKey: SMWZDOIIUUSZKY-FSEPTYSPSA-N
• XLogP: 5.39
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.36
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?

The IUPAC name of (Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (CID 66702461) is (Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

What is the SMILES notation for (Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?

The canonical SMILES for (Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is CC(C)(C)OC(=O)N[C@@H](C/C=C(\c1ccc(Br)cc1)C1CCCC1)C(=O)O.

What is the InChIKey of (Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?

The InChIKey is SMWZDOIIUUSZKY-FSEPTYSPSA-N. The full InChI is InChI=1S/C21H28BrNO4/c1-21(2,3)27-20(26)23-18(19(24)25)13-12-17(14-6-4-5-7-14)15-8-10-16(22)11-9-15/h8-12,14,18H,4-7,13H2,1-3H3,(H,23,26)(H,24,25)/b17-12-/t18-/m0/s1.

What are the key properties of (Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?

(Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid has a molecular weight of 438.36 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2S)-5-(4-bromophenyl)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is sourced from PubChem (CID 66702461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).