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

C30H47NO9 — CID 66943376

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

(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid (PubChem CID 66943376) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• PubChem CID: 66943376
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• SMILES: CCC(C)(C)OC(=O)OCC(C)C(c1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C30H47NO9/c1-9-30(7,8)40-29(36)37-17-20(6)26(27(31)28(34)35)21-12-13-22(38-24(32)14-10-18(2)3)23(16-21)39-25(33)15-11-19(4)5/h12-13,16,18-20,26-27H,9-11,14-15,17,31H2,1-8H3,(H,34,35)/t20?,26?,27-/m0/s1
• InChIKey: FCLLXLUFUXXQIK-XINNPMCZSA-N
• XLogP: 5.84
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.84
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(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid (CID 66943376) is (2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

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

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

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

The InChIKey is FCLLXLUFUXXQIK-XINNPMCZSA-N. The full InChI is InChI=1S/C30H47NO9/c1-9-30(7,8)40-29(36)37-17-20(6)26(27(31)28(34)35)21-12-13-22(38-24(32)14-10-18(2)3)23(16-21)39-25(33)15-11-19(4)5/h12-13,16,18-20,26-27H,9-11,14-15,17,31H2,1-8H3,(H,34,35)/t20?,26?,27-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid has a molecular weight of 565.70 g/mol, XLogP of 5.84, 16 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(4-methylpentanoyloxy)phenyl]-4-methyl-5-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66943376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).