[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate

C27H41NO11 — CID 90746082

About [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate

[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 90746082) has the molecular formula C27H41NO11 and a molecular weight of 555.62 g/mol. Its IUPAC name is [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
• PubChem CID: 90746082
• Molecular Formula: C27H41NO11
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.27
• IUPAC Name: [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
• SMILES: CCC(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OC(C)(C)C)cc1OC(=O)OC(C)CC
• InChI: InChI=1S/C27H41NO11/c1-9-16(3)35-25(31)37-21-12-11-19(14-22(21)38-26(32)36-17(4)10-2)13-20(28)23(29)34-18(5)15-33-24(30)39-27(6,7)8/h11-12,14,16-18,20H,9-10,13,15,28H2,1-8H3/t16?,17?,18-,20-/m0/s1
• InChIKey: KNMWCULPIRLADA-BZWMRVRASA-N
• XLogP: 5.07
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	5.07
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': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate (CID 90746082) is [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate.

What is the SMILES notation for [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate?

The canonical SMILES for [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate is CCC(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OC(C)(C)C)cc1OC(=O)OC(C)CC.

What is the InChIKey of [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate?

The InChIKey is KNMWCULPIRLADA-BZWMRVRASA-N. The full InChI is InChI=1S/C27H41NO11/c1-9-16(3)35-25(31)37-21-12-11-19(14-22(21)38-26(32)36-17(4)10-2)13-20(28)23(29)34-18(5)15-33-24(30)39-27(6,7)8/h11-12,14,16-18,20H,9-10,13,15,28H2,1-8H3/t16?,17?,18-,20-/m0/s1.

What are the key properties of [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate?

[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 555.62 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 90746082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).