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

C24H35NO11 — CID 66943239

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

(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid (PubChem CID 66943239) has the molecular formula C24H35NO11 and a molecular weight of 513.54 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid
• PubChem CID: 66943239
• Molecular Formula: C24H35NO11
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.22
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid
• SMILES: CCOC(=O)Oc1ccc(C(CC(C)OC(=O)OC(C)(C)CC)[C@H](N)C(=O)O)cc1OC(=O)OCC
• InChI: InChI=1S/C24H35NO11/c1-7-24(5,6)36-23(30)33-14(4)12-16(19(25)20(26)27)15-10-11-17(34-21(28)31-8-2)18(13-15)35-22(29)32-9-3/h10-11,13-14,16,19H,7-9,12,25H2,1-6H3,(H,26,27)/t14?,16?,19-/m0/s1
• InChIKey: JNZRKUPUQYSXKP-KJXMEXGPSA-N
• XLogP: 4.37
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.37
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(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid (CID 66943239) is (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid is CCOC(=O)Oc1ccc(C(CC(C)OC(=O)OC(C)(C)CC)[C@H](N)C(=O)O)cc1OC(=O)OCC.

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

The InChIKey is JNZRKUPUQYSXKP-KJXMEXGPSA-N. The full InChI is InChI=1S/C24H35NO11/c1-7-24(5,6)36-23(30)33-14(4)12-16(19(25)20(26)27)15-10-11-17(34-21(28)31-8-2)18(13-15)35-22(29)32-9-3/h10-11,13-14,16,19H,7-9,12,25H2,1-6H3,(H,26,27)/t14?,16?,19-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid has a molecular weight of 513.54 g/mol, XLogP of 4.37, 12 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(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid is sourced from PubChem (CID 66943239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).