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

C30H47NO11 — CID 66943579

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

(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2,2-dimethylpropoxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid (PubChem CID 66943579) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2,2-dimethylpropoxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2,2-dimethylpropoxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
• PubChem CID: 66943579
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2,2-dimethylpropoxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
• SMILES: CC(C)CCOC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OCC(C)(C)C)C(=O)O)cc1OC(=O)OCCC(C)C
• InChI: InChI=1S/C30H47NO11/c1-19(2)12-14-37-26(34)40-23-11-10-22(16-24(23)41-27(35)38-15-13-20(3)4)17-30(25(32)33,31-21(5)6)42-28(36)39-18-29(7,8)9/h10-11,16,19-21,31H,12-15,17-18H2,1-9H3,(H,32,33)/t30-/m0/s1
• InChIKey: GIXBBZZLRUXKJR-PMERELPUSA-N
• XLogP: 6.33
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	6.33
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(3-methylbutoxycarbonyloxy)phenyl]-2-(2,2-dimethylpropoxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2,2-dimethylpropoxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid (CID 66943579) is (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2,2-dimethylpropoxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid.

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

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

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

The InChIKey is GIXBBZZLRUXKJR-PMERELPUSA-N. The full InChI is InChI=1S/C30H47NO11/c1-19(2)12-14-37-26(34)40-23-11-10-22(16-24(23)41-27(35)38-15-13-20(3)4)17-30(25(32)33,31-21(5)6)42-28(36)39-18-29(7,8)9/h10-11,16,19-21,31H,12-15,17-18H2,1-9H3,(H,32,33)/t30-/m0/s1.

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

(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2,2-dimethylpropoxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 597.70 g/mol, XLogP of 6.33, 15 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-(2,2-dimethylpropoxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 66943579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).