(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid

C30H47NO11 — CID 66943101

About (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid

(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid (PubChem CID 66943101) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
• PubChem CID: 66943101
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
• SMILES: CCC(C)(C)OC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OC(C)(C)CC)C(=O)O)cc1OC(=O)OC(C)(C)CC
• InChI: InChI=1S/C30H47NO11/c1-12-27(6,7)39-24(34)37-21-16-15-20(17-22(21)38-25(35)40-28(8,9)13-2)18-30(23(32)33,31-19(4)5)42-26(36)41-29(10,11)14-3/h15-17,19,31H,12-14,18H2,1-11H3,(H,32,33)/t30-/m0/s1
• InChIKey: WULNILZUENPLBV-PMERELPUSA-N
• XLogP: 6.76
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	6.76
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-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid (CID 66943101) is (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid.

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

The canonical SMILES for (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid is CCC(C)(C)OC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OC(C)(C)CC)C(=O)O)cc1OC(=O)OC(C)(C)CC.

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

The InChIKey is WULNILZUENPLBV-PMERELPUSA-N. The full InChI is InChI=1S/C30H47NO11/c1-12-27(6,7)39-24(34)37-21-16-15-20(17-22(21)38-25(35)40-28(8,9)13-2)18-30(23(32)33,31-19(4)5)42-26(36)41-29(10,11)14-3/h15-17,19,31H,12-14,18H2,1-11H3,(H,32,33)/t30-/m0/s1.

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

(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 597.70 g/mol, XLogP of 6.76, 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-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 66943101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).