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

C28H43NO9 — CID 66944512

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

(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid (PubChem CID 66944512) 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(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
• PubChem CID: 66944512
• Molecular Formula: C28H43NO9
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.29
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
• SMILES: CCC(C)COC(=O)OCC(C)C(c1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C28H43NO9/c1-8-18(6)14-35-28(34)36-15-19(7)25(26(29)27(32)33)20-9-10-21(37-23(30)11-16(2)3)22(13-20)38-24(31)12-17(4)5/h9-10,13,16-19,25-26H,8,11-12,14-15,29H2,1-7H3,(H,32,33)/t18?,19?,25?,26-/m0/s1
• InChIKey: YTJXMEULQLNJFO-PTYYLFHFSA-N
• XLogP: 4.92
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	4.92
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(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid (CID 66944512) is (2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid.

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

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

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

The InChIKey is YTJXMEULQLNJFO-PTYYLFHFSA-N. The full InChI is InChI=1S/C28H43NO9/c1-8-18(6)14-35-28(34)36-15-19(7)25(26(29)27(32)33)20-9-10-21(37-23(30)11-16(2)3)22(13-20)38-24(31)12-17(4)5/h9-10,13,16-19,25-26H,8,11-12,14-15,29H2,1-7H3,(H,32,33)/t18?,19?,25?,26-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid has a molecular weight of 537.65 g/mol, XLogP of 4.92, 15 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(3-methylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66944512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).