methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate

C30H33NO9S — CID 15285560

About methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate

methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate (PubChem CID 15285560) has the molecular formula C30H33NO9S and a molecular weight of 583.66 g/mol. Its IUPAC name is methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate
• PubChem CID: 15285560
• Molecular Formula: C30H33NO9S
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.19
• IUPAC Name: methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate
• SMILES: COC(=O)c1ccc(Oc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)cc2)c(S(C)(=O)=O)c1
• InChI: InChI=1S/C30H33NO9S/c1-30(2,3)40-29(34)31-24(28(33)38-19-21-9-7-6-8-10-21)17-20-11-14-23(15-12-20)39-25-16-13-22(27(32)37-4)18-26(25)41(5,35)36/h6-16,18,24H,17,19H2,1-5H3,(H,31,34)/t24-/m0/s1
• InChIKey: LLXYDIJXRISPNK-DEOSSOPVSA-N
• XLogP: 4.85
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate?

The IUPAC name of methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate (CID 15285560) is methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate.

What is the SMILES notation for methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate?

The canonical SMILES for methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate is COC(=O)c1ccc(Oc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)cc2)c(S(C)(=O)=O)c1.

What is the InChIKey of methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate?

The InChIKey is LLXYDIJXRISPNK-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33NO9S/c1-30(2,3)40-29(34)31-24(28(33)38-19-21-9-7-6-8-10-21)17-20-11-14-23(15-12-20)39-25-16-13-22(27(32)37-4)18-26(25)41(5,35)36/h6-16,18,24H,17,19H2,1-5H3,(H,31,34)/t24-/m0/s1.

What are the key properties of methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate?

methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate has a molecular weight of 583.66 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate is sourced from PubChem (CID 15285560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).