1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate

C29H45NO10 — CID 66949839

About 1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate

1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate (PubChem CID 66949839) has the molecular formula C29H45NO10 and a molecular weight of 567.68 g/mol. Its IUPAC name is 1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate.

Molecular Properties

• Compound Name: 1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
• PubChem CID: 66949839
• Molecular Formula: C29H45NO10
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.30
• IUPAC Name: 1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
• SMILES: CCC(C)COC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCC(C)CC
• InChI: InChI=1S/C29H45NO10/c1-9-19(5)16-36-28(33)39-24-12-11-22(14-25(24)40-29(34)37-17-20(6)10-2)13-23(27(32)35-8)30-15-21(7)38-26(31)18(3)4/h11-12,14,18-21,23,30H,9-10,13,15-17H2,1-8H3/t19?,20?,21?,23-/m0/s1
• InChIKey: PQTJOJYGKUZUGT-FTKYIGPGSA-N
• XLogP: 5.07
• TPSA: 135.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate?

The IUPAC name of 1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate (CID 66949839) is 1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate.

What is the SMILES notation for 1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate?

The canonical SMILES for 1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate is CCC(C)COC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)C)C(=O)OC)cc1OC(=O)OCC(C)CC.

What is the InChIKey of 1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate?

The InChIKey is PQTJOJYGKUZUGT-FTKYIGPGSA-N. The full InChI is InChI=1S/C29H45NO10/c1-9-19(5)16-36-28(33)39-24-12-11-22(14-25(24)40-29(34)37-17-20(6)10-2)13-23(27(32)35-8)30-15-21(7)38-26(31)18(3)4/h11-12,14,18-21,23,30H,9-10,13,15-17H2,1-8H3/t19?,20?,21?,23-/m0/s1.

What are the key properties of 1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate?

1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate has a molecular weight of 567.68 g/mol, XLogP of 5.07, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate is sourced from PubChem (CID 66949839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).