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

C28H43NO11 — CID 66949211

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

(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid (PubChem CID 66949211) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
• PubChem CID: 66949211
• Molecular Formula: C28H43NO11
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid
• SMILES: CC(C)CCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)C)C(=O)O)cc1OC(=O)OCCC(C)C
• InChI: InChI=1S/C28H43NO11/c1-17(2)10-12-35-26(32)39-23-9-8-21(15-24(23)40-27(33)36-13-11-18(3)4)14-22(25(30)31)29-16-20(7)38-28(34)37-19(5)6/h8-9,15,17-20,22,29H,10-14,16H2,1-7H3,(H,30,31)/t20?,22-/m0/s1
• InChIKey: BMQPPGBMKRNBNJ-IAXKEJLGSA-N
• XLogP: 5.34
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	5.34
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(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid (CID 66949211) is (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid.

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

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

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

The InChIKey is BMQPPGBMKRNBNJ-IAXKEJLGSA-N. The full InChI is InChI=1S/C28H43NO11/c1-17(2)10-12-35-26(32)39-23-9-8-21(15-24(23)40-27(33)36-13-11-18(3)4)14-22(25(30)31)29-16-20(7)38-28(34)37-19(5)6/h8-9,15,17-20,22,29H,10-14,16H2,1-7H3,(H,30,31)/t20?,22-/m0/s1.

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

(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid has a molecular weight of 569.65 g/mol, XLogP of 5.34, 16 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(3-methylbutoxycarbonyloxy)phenyl]-2-(2-propan-2-yloxycarbonyloxypropylamino)propanoic acid is sourced from PubChem (CID 66949211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).