(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid

C30H47NO10 — CID 66948754

About (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid

(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid (PubChem CID 66948754) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid
• PubChem CID: 66948754
• Molecular Formula: C30H47NO10
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.32
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid
• SMILES: CC(CC(c1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)[C@H](N)C(=O)O)OC(=O)C(C)C(C)C
• InChI: InChI=1S/C30H47NO10/c1-15(2)19(8)28(34)37-18(7)13-23(26(31)27(32)33)22-11-12-24(40-29(35)38-20(9)16(3)4)25(14-22)41-30(36)39-21(10)17(5)6/h11-12,14-21,23,26H,13,31H2,1-10H3,(H,32,33)/t18?,19?,20?,21?,23?,26-/m0/s1
• InChIKey: FAWROZKMBPMZNG-IJYFKUDUSA-N
• XLogP: 5.92
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid (CID 66948754) is (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid is CC(CC(c1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)[C@H](N)C(=O)O)OC(=O)C(C)C(C)C.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid?

The InChIKey is FAWROZKMBPMZNG-IJYFKUDUSA-N. The full InChI is InChI=1S/C30H47NO10/c1-15(2)19(8)28(34)37-18(7)13-23(26(31)27(32)33)22-11-12-24(40-29(35)38-20(9)16(3)4)25(14-22)41-30(36)39-21(10)17(5)6/h11-12,14-21,23,26H,13,31H2,1-10H3,(H,32,33)/t18?,19?,20?,21?,23?,26-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid?

(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid has a molecular weight of 581.70 g/mol, XLogP of 5.92, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(2,3-dimethylbutanoyloxy)hexanoic acid is sourced from PubChem (CID 66948754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).