2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate

C29H45NO10 — CID 66943559

About 2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate

2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate (PubChem CID 66943559) has the molecular formula C29H45NO10 and a molecular weight of 567.68 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
• PubChem CID: 66943559
• Molecular Formula: C29H45NO10
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.30
• IUPAC Name: 2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
• SMILES: CCC(C)C(=O)OCCN[C@@H](Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)OC
• InChI: InChI=1S/C29H45NO10/c1-10-19(6)26(31)36-14-13-30-23(27(32)35-9)15-22-11-12-24(39-28(33)37-20(7)17(2)3)25(16-22)40-29(34)38-21(8)18(4)5/h11-12,16-21,23,30H,10,13-15H2,1-9H3/t19?,20?,21?,23-/m0/s1
• InChIKey: LFPXRWSKKSXXBA-FTKYIGPGSA-N
• XLogP: 5.07
• TPSA: 135.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• 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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?

The IUPAC name of 2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate (CID 66943559) is 2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate.

What is the SMILES notation for 2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?

The canonical SMILES for 2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCN[C@@H](Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)OC.

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

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

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

2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate has a molecular weight of 567.68 g/mol, XLogP of 5.07, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate is sourced from PubChem (CID 66943559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).