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

C30H47NO11 — CID 66945342

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

(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid (PubChem CID 66945342) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
• PubChem CID: 66945342
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)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)OC(C)C(C)C
• InChI: InChI=1S/C30H47NO11/c1-15(2)19(8)38-28(34)37-18(7)13-23(26(31)27(32)33)22-11-12-24(41-29(35)39-20(9)16(3)4)25(14-22)42-30(36)40-21(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: IEUAPZVQCGOECS-IJYFKUDUSA-N
• XLogP: 6.28
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	6.28
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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid (CID 66945342) is (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)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)OC(C)C(C)C.

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

The InChIKey is IEUAPZVQCGOECS-IJYFKUDUSA-N. The full InChI is InChI=1S/C30H47NO11/c1-15(2)19(8)38-28(34)37-18(7)13-23(26(31)27(32)33)22-11-12-24(41-29(35)39-20(9)16(3)4)25(14-22)42-30(36)40-21(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-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid?

(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid has a molecular weight of 597.70 g/mol, XLogP of 6.28, 14 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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid is sourced from PubChem (CID 66945342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).