(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid

C26H39NO9 — CID 66945679

About (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid

(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid (PubChem CID 66945679) has the molecular formula C26H39NO9 and a molecular weight of 509.60 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid
• PubChem CID: 66945679
• Molecular Formula: C26H39NO9
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.26
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid
• SMILES: CC(C)CCOC(=O)OCC(C)C(c1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C26H39NO9/c1-14(2)10-11-33-26(32)34-13-17(7)21(22(27)23(28)29)18-8-9-19(35-24(30)15(3)4)20(12-18)36-25(31)16(5)6/h8-9,12,14-17,21-22H,10-11,13,27H2,1-7H3,(H,28,29)/t17?,21?,22-/m0/s1
• InChIKey: VJRFFQBWXRULLJ-IVXJCAOYSA-N
• XLogP: 4.14
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	4.14
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-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid (CID 66945679) is (2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid.

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

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

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

The InChIKey is VJRFFQBWXRULLJ-IVXJCAOYSA-N. The full InChI is InChI=1S/C26H39NO9/c1-14(2)10-11-33-26(32)34-13-17(7)21(22(27)23(28)29)18-8-9-19(35-24(30)15(3)4)20(12-18)36-25(31)16(5)6/h8-9,12,14-17,21-22H,10-11,13,27H2,1-7H3,(H,28,29)/t17?,21?,22-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid has a molecular weight of 509.60 g/mol, XLogP of 4.14, 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-methylpropanoyloxy)phenyl]-4-methyl-5-(3-methylbutoxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66945679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).