(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid

C26H39NO11 — CID 66950009

About (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid

(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid (PubChem CID 66950009) has the molecular formula C26H39NO11 and a molecular weight of 541.59 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid
• PubChem CID: 66950009
• Molecular Formula: C26H39NO11
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.25
• IUPAC Name: (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid
• SMILES: CCOC(=O)O[C@](Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)(NC(C)CC)C(=O)O
• InChI: InChI=1S/C26H39NO11/c1-8-18(7)27-26(22(28)29,38-25(32)33-9-2)13-19-10-11-20(36-23(30)34-14-16(3)4)21(12-19)37-24(31)35-15-17(5)6/h10-12,16-18,27H,8-9,13-15H2,1-7H3,(H,28,29)/t18?,26-/m0/s1
• InChIKey: PLDIGSXZQBOUIL-IHZSNKTASA-N
• XLogP: 4.91
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid (CID 66950009) is (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid?

The canonical SMILES for (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid is CCOC(=O)O[C@](Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1)(NC(C)CC)C(=O)O.

What is the InChIKey of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid?

The InChIKey is PLDIGSXZQBOUIL-IHZSNKTASA-N. The full InChI is InChI=1S/C26H39NO11/c1-8-18(7)27-26(22(28)29,38-25(32)33-9-2)13-19-10-11-20(36-23(30)34-14-16(3)4)21(12-19)37-24(31)35-15-17(5)6/h10-12,16-18,27H,8-9,13-15H2,1-7H3,(H,28,29)/t18?,26-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid?

(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid has a molecular weight of 541.59 g/mol, XLogP of 4.91, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid is sourced from PubChem (CID 66950009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).