(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(propan-2-ylamino)propanoic acid

C29H45NO11 — CID 66946573

About (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(propan-2-ylamino)propanoic acid

(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(propan-2-ylamino)propanoic acid (PubChem CID 66946573) has the molecular formula C29H45NO11 and a molecular weight of 583.68 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(propan-2-ylamino)propanoic acid
• PubChem CID: 66946573
• Molecular Formula: C29H45NO11
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.30
• IUPAC Name: (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(propan-2-ylamino)propanoic acid
• SMILES: CCCC(C)OC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OC(C)(C)C)C(=O)O)cc1OC(=O)OC(C)CCC
• InChI: InChI=1S/C29H45NO11/c1-10-12-19(5)36-25(33)38-22-15-14-21(16-23(22)39-26(34)37-20(6)13-11-2)17-29(24(31)32,30-18(3)4)41-27(35)40-28(7,8)9/h14-16,18-20,30H,10-13,17H2,1-9H3,(H,31,32)/t19?,20?,29-/m0/s1
• InChIKey: MCCOGHOHMNMJPO-GBULVANGSA-N
• XLogP: 6.37
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	6.37
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(pentan-2-yloxycarbonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(propan-2-ylamino)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(propan-2-ylamino)propanoic acid (CID 66946573) is (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(propan-2-ylamino)propanoic acid.

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

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

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

The InChIKey is MCCOGHOHMNMJPO-GBULVANGSA-N. The full InChI is InChI=1S/C29H45NO11/c1-10-12-19(5)36-25(33)38-22-15-14-21(16-23(22)39-26(34)37-20(6)13-11-2)17-29(24(31)32,30-18(3)4)41-27(35)40-28(7,8)9/h14-16,18-20,30H,10-13,17H2,1-9H3,(H,31,32)/t19?,20?,29-/m0/s1.

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

(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(propan-2-ylamino)propanoic acid has a molecular weight of 583.68 g/mol, XLogP of 6.37, 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(pentan-2-yloxycarbonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 66946573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).