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

C31H49NO10 — CID 66951778

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

(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid (PubChem CID 66951778) has the molecular formula C31H49NO10 and a molecular weight of 595.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
• PubChem CID: 66951778
• Molecular Formula: C31H49NO10
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.34
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
• SMILES: CC(C)CCC(=O)OC(C)C(C)C(c1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C31H49NO10/c1-16(2)11-14-26(33)38-22(10)19(7)27(28(32)29(34)35)23-12-13-24(41-30(36)39-20(8)17(3)4)25(15-23)42-31(37)40-21(9)18(5)6/h12-13,15-22,27-28H,11,14,32H2,1-10H3,(H,34,35)/t19?,20?,21?,22?,27?,28-/m0/s1
• InChIKey: IIAURAXVUGKBAZ-AIJFUPJLSA-N
• XLogP: 6.31
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	6.31
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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid (CID 66951778) is (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid.

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

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

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

The InChIKey is IIAURAXVUGKBAZ-AIJFUPJLSA-N. The full InChI is InChI=1S/C31H49NO10/c1-16(2)11-14-26(33)38-22(10)19(7)27(28(32)29(34)35)23-12-13-24(41-30(36)39-20(8)17(3)4)25(15-23)42-31(37)40-21(9)18(5)6/h12-13,15-22,27-28H,11,14,32H2,1-10H3,(H,34,35)/t19?,20?,21?,22?,27?,28-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid has a molecular weight of 595.73 g/mol, XLogP of 6.31, 15 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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid is sourced from PubChem (CID 66951778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).