(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid

C26H39NO11 — CID 66951511

About (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid

(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid (PubChem CID 66951511) 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-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
• PubChem CID: 66951511
• Molecular Formula: C26H39NO11
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.25
• IUPAC Name: (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
• SMILES: CC(C)COC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)C)C(=O)O)cc1OC(=O)OCC(C)C
• InChI: InChI=1S/C26H39NO11/c1-15(2)13-33-24(30)37-21-9-8-19(11-22(21)38-25(31)34-14-16(3)4)10-20(23(28)29)27-12-18(7)36-26(32)35-17(5)6/h8-9,11,15-18,20,27H,10,12-14H2,1-7H3,(H,28,29)/t18?,20-/m0/s1
• InChIKey: YCEDFNXUKXRVSJ-IJHRGXPZSA-N
• XLogP: 4.56
• 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	4.56
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': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid (CID 66951511) is (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid?

The canonical SMILES for (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid is CC(C)COC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)C)C(=O)O)cc1OC(=O)OCC(C)C.

What is the InChIKey of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid?

The InChIKey is YCEDFNXUKXRVSJ-IJHRGXPZSA-N. The full InChI is InChI=1S/C26H39NO11/c1-15(2)13-33-24(30)37-21-9-8-19(11-22(21)38-25(31)34-14-16(3)4)10-20(23(28)29)27-12-18(7)36-26(32)35-17(5)6/h8-9,11,15-18,20,27H,10,12-14H2,1-7H3,(H,28,29)/t18?,20-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid?

(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid has a molecular weight of 541.59 g/mol, XLogP of 4.56, 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-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid is sourced from PubChem (CID 66951511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).