1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate

C25H37NO11 — CID 66945234

About 1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate

1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate (PubChem CID 66945234) has the molecular formula C25H37NO11 and a molecular weight of 527.57 g/mol. Its IUPAC name is 1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate
• PubChem CID: 66945234
• Molecular Formula: C25H37NO11
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.24
• IUPAC Name: 1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate
• SMILES: CCOC(=O)OCC(C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)O[C@@H](C)CC)c(OC(=O)OC(C)CC)c1
• InChI: InChI=1S/C25H37NO11/c1-7-15(4)34-24(29)36-20-11-10-18(13-21(20)37-25(30)35-16(5)8-2)12-19(26)22(27)33-17(6)14-32-23(28)31-9-3/h10-11,13,15-17,19H,7-9,12,14,26H2,1-6H3/t15-,16?,17?,19-/m0/s1
• InChIKey: BOGKRJLDKPGXCU-LOTPSLMQSA-N
• XLogP: 4.29
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	4.29
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 1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate?

The IUPAC name of 1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate (CID 66945234) is 1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate.

What is the SMILES notation for 1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate?

The canonical SMILES for 1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate is CCOC(=O)OCC(C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)O[C@@H](C)CC)c(OC(=O)OC(C)CC)c1.

What is the InChIKey of 1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate?

The InChIKey is BOGKRJLDKPGXCU-LOTPSLMQSA-N. The full InChI is InChI=1S/C25H37NO11/c1-7-15(4)34-24(29)36-20-11-10-18(13-21(20)37-25(30)35-16(5)8-2)12-19(26)22(27)33-17(6)14-32-23(28)31-9-3/h10-11,13,15-17,19H,7-9,12,14,26H2,1-6H3/t15-,16?,17?,19-/m0/s1.

What are the key properties of 1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate?

1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate has a molecular weight of 527.57 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoate is sourced from PubChem (CID 66945234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).