methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate

C27H41NO11 — CID 66945051

About methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate

methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate (PubChem CID 66945051) has the molecular formula C27H41NO11 and a molecular weight of 555.62 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate
• PubChem CID: 66945051
• Molecular Formula: C27H41NO11
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.27
• IUPAC Name: methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)NCCOC(=O)OCC(C)C
• InChI: InChI=1S/C27H41NO11/c1-17(2)16-35-23(30)34-13-12-28-19(22(29)33-9)14-18-10-11-20(36-24(31)38-26(3,4)5)21(15-18)37-25(32)39-27(6,7)8/h10-11,15,17,19,28H,12-14,16H2,1-9H3/t19-/m0/s1
• InChIKey: HYDUSYSWTJSZCE-IBGZPJMESA-N
• XLogP: 4.80
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate?

The IUPAC name of methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate (CID 66945051) is methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate is COC(=O)[C@H](Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)NCCOC(=O)OCC(C)C.

What is the InChIKey of methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate?

The InChIKey is HYDUSYSWTJSZCE-IBGZPJMESA-N. The full InChI is InChI=1S/C27H41NO11/c1-17(2)16-35-23(30)34-13-12-28-19(22(29)33-9)14-18-10-11-20(36-24(31)38-26(3,4)5)21(15-18)37-25(32)39-27(6,7)8/h10-11,15,17,19,28H,12-14,16H2,1-9H3/t19-/m0/s1.

What are the key properties of methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate?

methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate has a molecular weight of 555.62 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)ethylamino]propanoate is sourced from PubChem (CID 66945051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).