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

C30H47NO10 — CID 66951057

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

(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid (PubChem CID 66951057) 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(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
• PubChem CID: 66951057
• Molecular Formula: C30H47NO10
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.32
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid
• SMILES: CCCC(C)OC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C(C)CC)[C@H](N)C(=O)O)cc1OC(=O)OC(C)CCC
• InChI: InChI=1S/C30H47NO10/c1-9-12-18(5)37-29(35)40-23-15-14-22(16-24(23)41-30(36)38-19(6)13-10-2)25(26(31)27(32)33)20(7)21(8)39-28(34)17(4)11-3/h14-21,25-26H,9-13,31H2,1-8H3,(H,32,33)/t17?,18?,19?,20?,21?,25?,26-/m0/s1
• InChIKey: MYHXMAXTJLWFBK-NNACRWGDSA-N
• XLogP: 6.20
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	6.20
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(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid (CID 66951057) is (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid is CCCC(C)OC(=O)Oc1ccc(C(C(C)C(C)OC(=O)C(C)CC)[C@H](N)C(=O)O)cc1OC(=O)OC(C)CCC.

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

The InChIKey is MYHXMAXTJLWFBK-NNACRWGDSA-N. The full InChI is InChI=1S/C30H47NO10/c1-9-12-18(5)37-29(35)40-23-15-14-22(16-24(23)41-30(36)38-19(6)13-10-2)25(26(31)27(32)33)20(7)21(8)39-28(34)17(4)11-3/h14-21,25-26H,9-13,31H2,1-8H3,(H,32,33)/t17?,18?,19?,20?,21?,25?,26-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid has a molecular weight of 581.70 g/mol, XLogP of 6.20, 16 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(pentan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(2-methylbutanoyloxy)hexanoic acid is sourced from PubChem (CID 66951057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).