(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid

C27H41NO10 — CID 66943129

About (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid

(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid (PubChem CID 66943129) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
• PubChem CID: 66943129
• Molecular Formula: C27H41NO10
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.27
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid
• SMILES: CC(C)COC(=O)Oc1ccc(C(C(C)COC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C
• InChI: InChI=1S/C27H41NO10/c1-15(2)12-35-25(32)37-19-10-9-18(11-20(19)38-26(33)36-13-16(3)4)21(22(28)23(29)30)17(5)14-34-24(31)27(6,7)8/h9-11,15-17,21-22H,12-14,28H2,1-8H3,(H,29,30)/t17?,21?,22-/m0/s1
• InChIKey: MZSNLFAARBSNOZ-IVXJCAOYSA-N
• XLogP: 4.75
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.75
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(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid (CID 66943129) is (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid is CC(C)COC(=O)Oc1ccc(C(C(C)COC(=O)C(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCC(C)C.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid?

The InChIKey is MZSNLFAARBSNOZ-IVXJCAOYSA-N. The full InChI is InChI=1S/C27H41NO10/c1-15(2)12-35-25(32)37-19-10-9-18(11-20(19)38-26(33)36-13-16(3)4)21(22(28)23(29)30)17(5)14-34-24(31)27(6,7)8/h9-11,15-17,21-22H,12-14,28H2,1-8H3,(H,29,30)/t17?,21?,22-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid?

(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid has a molecular weight of 539.62 g/mol, XLogP of 4.75, 12 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(2-methylpropoxycarbonyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)-4-methylpentanoic acid is sourced from PubChem (CID 66943129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).