tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C28H33N3O9 — CID 140770884

About tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 140770884) has the molecular formula C28H33N3O9 and a molecular weight of 555.58 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 140770884
• Molecular Formula: C28H33N3O9
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.22
• IUPAC Name: tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)(C)OC(=O)C[C@H](Cc1cc(CON2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H33N3O9/c1-27(2,3)39-23(32)15-19(29-26(35)40-28(4,5)6)14-18-13-17(11-12-22(18)31(36)37)16-38-30-24(33)20-9-7-8-10-21(20)25(30)34/h7-13,19H,14-16H2,1-6H3,(H,29,35)/t19-/m0/s1
• InChIKey: DDWXFPWMRZEICI-IBGZPJMESA-N
• XLogP: 4.49
• TPSA: 154.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 140770884) is tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)C[C@H](Cc1cc(CON2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-])NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is DDWXFPWMRZEICI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33N3O9/c1-27(2,3)39-23(32)15-19(29-26(35)40-28(4,5)6)14-18-13-17(11-12-22(18)31(36)37)16-38-30-24(33)20-9-7-8-10-21(20)25(30)34/h7-13,19H,14-16H2,1-6H3,(H,29,35)/t19-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 555.58 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 140770884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).