(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid

C29H45NO11 — CID 66948478

About (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid

(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid (PubChem CID 66948478) has the molecular formula C29H45NO11 and a molecular weight of 583.68 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid
• PubChem CID: 66948478
• Molecular Formula: C29H45NO11
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.30
• IUPAC Name: (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid
• SMILES: CC(C)COC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)O
• InChI: InChI=1S/C29H45NO11/c1-16(2)15-36-26(33)37-19(7)13-29(30,25(31)32)14-22-10-11-23(40-27(34)38-20(8)17(3)4)24(12-22)41-28(35)39-21(9)18(5)6/h10-12,16-21H,13-15,30H2,1-9H3,(H,31,32)/t19-,20?,21?,29?/m0/s1
• InChIKey: BFFLBYZQZQEZNZ-JYWHXKKLSA-N
• XLogP: 5.72
• TPSA: 169.91 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	5.72
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 (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid?

The IUPAC name of (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid (CID 66948478) is (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid.

What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid?

The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid is CC(C)COC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)O.

What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid?

The InChIKey is BFFLBYZQZQEZNZ-JYWHXKKLSA-N. The full InChI is InChI=1S/C29H45NO11/c1-16(2)15-36-26(33)37-19(7)13-29(30,25(31)32)14-22-10-11-23(40-27(34)38-20(8)17(3)4)24(12-22)41-28(35)39-21(9)18(5)6/h10-12,16-21H,13-15,30H2,1-9H3,(H,31,32)/t19-,20?,21?,29?/m0/s1.

What are the key properties of (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid?

(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid has a molecular weight of 583.68 g/mol, XLogP of 5.72, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66948478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).