(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid

C22H31NO11 — CID 66946651

About (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid

(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid (PubChem CID 66946651) has the molecular formula C22H31NO11 and a molecular weight of 485.49 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
• PubChem CID: 66946651
• Molecular Formula: C22H31NO11
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.19
• IUPAC Name: (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
• SMILES: CCOC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OC(C)C)C(=O)O)cc1OC(=O)OCC
• InChI: InChI=1S/C22H31NO11/c1-7-29-19(26)32-16-10-9-15(11-17(16)33-20(27)30-8-2)12-22(18(24)25,23-13(3)4)34-21(28)31-14(5)6/h9-11,13-14,23H,7-8,12H2,1-6H3,(H,24,25)/t22-/m0/s1
• InChIKey: NOZNPEFUOAWSLX-QFIPXVFZSA-N
• XLogP: 3.64
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	3.64
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(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid (CID 66946651) is (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?

The canonical SMILES for (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid is CCOC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OC(C)C)C(=O)O)cc1OC(=O)OCC.

What is the InChIKey of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?

The InChIKey is NOZNPEFUOAWSLX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31NO11/c1-7-29-19(26)32-16-10-9-15(11-17(16)33-20(27)30-8-2)12-22(18(24)25,23-13(3)4)34-21(28)31-14(5)6/h9-11,13-14,23H,7-8,12H2,1-6H3,(H,24,25)/t22-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid?

(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid has a molecular weight of 485.49 g/mol, XLogP of 3.64, 11 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(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid is sourced from PubChem (CID 66946651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).