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

C28H43NO11 — CID 66950272

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

(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-ethoxycarbonyloxy-4-methylhexanoic acid (PubChem CID 66950272) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-ethoxycarbonyloxy-4-methylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-ethoxycarbonyloxy-4-methylhexanoic acid
• PubChem CID: 66950272
• Molecular Formula: C28H43NO11
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-ethoxycarbonyloxy-4-methylhexanoic acid
• SMILES: CCOC(=O)OC(C)C(C)C(c1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C28H43NO11/c1-10-27(6,7)39-25(33)37-19-14-13-18(15-20(19)38-26(34)40-28(8,9)11-2)21(22(29)23(30)31)16(4)17(5)36-24(32)35-12-3/h13-17,21-22H,10-12,29H2,1-9H3,(H,30,31)/t16?,17?,21?,22-/m0/s1
• InChIKey: KFDYADPKMKNXNX-QMIYDGHOSA-N
• XLogP: 5.79
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	5.79
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(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-ethoxycarbonyloxy-4-methylhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-ethoxycarbonyloxy-4-methylhexanoic acid (CID 66950272) is (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-ethoxycarbonyloxy-4-methylhexanoic acid.

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

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

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

The InChIKey is KFDYADPKMKNXNX-QMIYDGHOSA-N. The full InChI is InChI=1S/C28H43NO11/c1-10-27(6,7)39-25(33)37-19-14-13-18(15-20(19)38-26(34)40-28(8,9)11-2)21(22(29)23(30)31)16(4)17(5)36-24(32)35-12-3/h13-17,21-22H,10-12,29H2,1-9H3,(H,30,31)/t16?,17?,21?,22-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-ethoxycarbonyloxy-4-methylhexanoic acid has a molecular weight of 569.65 g/mol, XLogP of 5.79, 13 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(2-methylbutan-2-yloxycarbonyloxy)phenyl]-5-ethoxycarbonyloxy-4-methylhexanoic acid is sourced from PubChem (CID 66950272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).