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

C31H49NO9 — CID 66952389

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

(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid (PubChem CID 66952389) has the molecular formula C31H49NO9 and a molecular weight of 579.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
• PubChem CID: 66952389
• Molecular Formula: C31H49NO9
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.34
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid
• SMILES: CCC(C)COC(=O)OC(C)C(C)C(c1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C31H49NO9/c1-11-18(6)15-38-31(37)39-22(10)21(9)26(27(32)28(33)34)23-12-13-24(40-29(35)19(7)16(2)3)25(14-23)41-30(36)20(8)17(4)5/h12-14,16-22,26-27H,11,15,32H2,1-10H3,(H,33,34)/t18?,19?,20?,21?,22?,26?,27-/m0/s1
• InChIKey: YRMBQXYVNZSWHM-UATARZJJSA-N
• XLogP: 5.80
• TPSA: 151.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	5.80
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(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid (CID 66952389) is (2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid.

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

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

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

The InChIKey is YRMBQXYVNZSWHM-UATARZJJSA-N. The full InChI is InChI=1S/C31H49NO9/c1-11-18(6)15-38-31(37)39-22(10)21(9)26(27(32)28(33)34)23-12-13-24(40-29(35)19(7)16(2)3)25(14-23)41-30(36)20(8)17(4)5/h12-14,16-22,26-27H,11,15,32H2,1-10H3,(H,33,34)/t18?,19?,20?,21?,22?,26?,27-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid has a molecular weight of 579.73 g/mol, XLogP of 5.80, 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(2,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(2-methylbutoxycarbonyloxy)hexanoic acid is sourced from PubChem (CID 66952389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).