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

C26H39NO11 — CID 66945922

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

(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid (PubChem CID 66945922) has the molecular formula C26H39NO11 and a molecular weight of 541.59 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
• PubChem CID: 66945922
• Molecular Formula: C26H39NO11
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.25
• IUPAC Name: (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid
• SMILES: COC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)O
• InChI: InChI=1S/C26H39NO11/c1-14(2)17(6)35-24(31)37-20-10-9-19(11-21(20)38-25(32)36-18(7)15(3)4)13-26(27,22(28)29)12-16(5)34-23(30)33-8/h9-11,14-18H,12-13,27H2,1-8H3,(H,28,29)/t16-,17?,18?,26?/m0/s1
• InChIKey: GCCYRHMPAOPKQS-WHDCLNJASA-N
• XLogP: 4.69
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	4.69
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 (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid?

The IUPAC name of (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid (CID 66945922) is (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid.

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

The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid is COC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1)C(=O)O.

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

The InChIKey is GCCYRHMPAOPKQS-WHDCLNJASA-N. The full InChI is InChI=1S/C26H39NO11/c1-14(2)17(6)35-24(31)37-20-10-9-19(11-21(20)38-25(32)36-18(7)15(3)4)13-26(27,22(28)29)12-16(5)34-23(30)33-8/h9-11,14-18H,12-13,27H2,1-8H3,(H,28,29)/t16-,17?,18?,26?/m0/s1.

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

(4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid has a molecular weight of 541.59 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-2-[[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]methyl]-4-methoxycarbonyloxypentanoic acid is sourced from PubChem (CID 66945922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).