(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid

C29H45NO11 — CID 66943492

About (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid (PubChem CID 66943492) has the molecular formula C29H45NO11 and a molecular weight of 583.68 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid
• PubChem CID: 66943492
• Molecular Formula: C29H45NO11
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.30
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid
• SMILES: CCC(C)OC(=O)OC(C)CC(c1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C29H45NO11/c1-10-17(2)38-27(35)39-18(3)13-20(23(30)24(31)32)19-11-12-21(40-25(33)36-15-28(4,5)6)22(14-19)41-26(34)37-16-29(7,8)9/h11-12,14,17-18,20,23H,10,13,15-16,30H2,1-9H3,(H,31,32)/t17?,18?,20?,23-/m0/s1
• InChIKey: YZJCUQBZCGGHBU-PSSUFBQTSA-N
• XLogP: 6.04
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	6.04
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)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid (CID 66943492) is (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid is CCC(C)OC(=O)OC(C)CC(c1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid?

The InChIKey is YZJCUQBZCGGHBU-PSSUFBQTSA-N. The full InChI is InChI=1S/C29H45NO11/c1-10-17(2)38-27(35)39-18(3)13-20(23(30)24(31)32)19-11-12-21(40-25(33)36-15-28(4,5)6)22(14-19)41-26(34)37-16-29(7,8)9/h11-12,14,17-18,20,23H,10,13,15-16,30H2,1-9H3,(H,31,32)/t17?,18?,20?,23-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid?

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid has a molecular weight of 583.68 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-butan-2-yloxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66943492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).