[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate

C31H49NO9 — CID 91469064

About [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate

[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate (PubChem CID 91469064) has the molecular formula C31H49NO9 and a molecular weight of 579.73 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
• PubChem CID: 91469064
• Molecular Formula: C31H49NO9
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.34
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)OCC(C)(C)C)cc1OC(=O)C(C)(C)CC
• InChI: InChI=1S/C31H49NO9/c1-12-30(8,9)26(34)40-23-15-14-21(17-24(23)41-27(35)31(10,11)13-2)16-22(32)25(33)38-19(3)20(4)39-28(36)37-18-29(5,6)7/h14-15,17,19-20,22H,12-13,16,18,32H2,1-11H3/t19-,20-,22-/m0/s1
• InChIKey: COKLRMJOHHFMOQ-ONTIZHBOSA-N
• XLogP: 5.76
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate (CID 91469064) is [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)OCC(C)(C)C)cc1OC(=O)C(C)(C)CC.

What is the InChIKey of [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate?

The InChIKey is COKLRMJOHHFMOQ-ONTIZHBOSA-N. The full InChI is InChI=1S/C31H49NO9/c1-12-30(8,9)26(34)40-23-15-14-21(17-24(23)41-27(35)31(10,11)13-2)16-22(32)25(33)38-19(3)20(4)39-28(36)37-18-29(5,6)7/h14-15,17,19-20,22H,12-13,16,18,32H2,1-11H3/t19-,20-,22-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate?

[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate has a molecular weight of 579.73 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 91469064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).