(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid

C28H43NO9 — CID 66947673

About (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid (PubChem CID 66947673) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
• PubChem CID: 66947673
• Molecular Formula: C28H43NO9
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.29
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
• SMILES: CCC(C)(C)C(=O)Oc1ccc(C(CC(C)OC(=O)OC(C)C)[C@H](N)C(=O)O)cc1OC(=O)C(C)(C)CC
• InChI: InChI=1S/C28H43NO9/c1-10-27(6,7)24(32)37-20-13-12-18(15-21(20)38-25(33)28(8,9)11-2)19(22(29)23(30)31)14-17(5)36-26(34)35-16(3)4/h12-13,15-17,19,22H,10-11,14,29H2,1-9H3,(H,30,31)/t17?,19?,22-/m0/s1
• InChIKey: WEQFIGODUWPKEH-FQVRHNBASA-N
• XLogP: 5.21
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid (CID 66947673) is (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid is CCC(C)(C)C(=O)Oc1ccc(C(CC(C)OC(=O)OC(C)C)[C@H](N)C(=O)O)cc1OC(=O)C(C)(C)CC.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid?

The InChIKey is WEQFIGODUWPKEH-FQVRHNBASA-N. The full InChI is InChI=1S/C28H43NO9/c1-10-27(6,7)24(32)37-20-13-12-18(15-21(20)38-25(33)28(8,9)11-2)19(22(29)23(30)31)14-17(5)36-26(34)35-16(3)4/h12-13,15-17,19,22H,10-11,14,29H2,1-9H3,(H,30,31)/t17?,19?,22-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid?

(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid has a molecular weight of 537.65 g/mol, XLogP of 5.21, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid is sourced from PubChem (CID 66947673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).