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

C27H41NO10 — CID 66951238

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

1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate (PubChem CID 66951238) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is 1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate.

Molecular Properties

• Compound Name: 1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
• PubChem CID: 66951238
• Molecular Formula: C27H41NO10
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.27
• IUPAC Name: 1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate
• SMILES: CCC(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)C)C(=O)OC)cc1OC(=O)OC(C)CC
• InChI: InChI=1S/C27H41NO10/c1-9-17(5)35-26(31)37-22-12-11-20(14-23(22)38-27(32)36-18(6)10-2)13-21(25(30)33-8)28-15-19(7)34-24(29)16(3)4/h11-12,14,16-19,21,28H,9-10,13,15H2,1-8H3/t17?,18?,19?,21-/m0/s1
• InChIKey: DEXNAOOPJLTESZ-GJFGYCNFSA-N
• XLogP: 4.58
• TPSA: 135.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.58
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(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate?

The IUPAC name of 1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate (CID 66951238) is 1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)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(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate?

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

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

The InChIKey is DEXNAOOPJLTESZ-GJFGYCNFSA-N. The full InChI is InChI=1S/C27H41NO10/c1-9-17(5)35-26(31)37-22-12-11-20(14-23(22)38-27(32)36-18(6)10-2)13-21(25(30)33-8)28-15-19(7)34-24(29)16(3)4/h11-12,14,16-19,21,28H,9-10,13,15H2,1-8H3/t17?,18?,19?,21-/m0/s1.

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

1-[[(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate has a molecular weight of 539.62 g/mol, XLogP of 4.58, 14 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(butan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpropanoate is sourced from PubChem (CID 66951238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).