[4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate

C31H49NO9 — CID 154381864

About [4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate

[4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate (PubChem CID 154381864) has the molecular formula C31H49NO9 and a molecular weight of 579.73 g/mol. Its IUPAC name is [4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
• PubChem CID: 154381864
• Molecular Formula: C31H49NO9
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.34
• IUPAC Name: [4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
• SMILES: CC(C)CCC(=O)Oc1ccc([C@](C)(N)C(=O)O[C@@H](C)[C@H](C)OC(=O)OCC(C)(C)C)cc1OC(=O)CCC(C)C
• InChI: InChI=1S/C31H49NO9/c1-19(2)11-15-26(33)40-24-14-13-23(17-25(24)41-27(34)16-12-20(3)4)31(10,32)28(35)38-21(5)22(6)39-29(36)37-18-30(7,8)9/h13-14,17,19-22H,11-12,15-16,18,32H2,1-10H3/t21-,22-,31-/m0/s1
• InChIKey: PXDZOUPZKWDAQM-CYYCZYJVSA-N
• XLogP: 6.06
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	6.06
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-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?

The IUPAC name of [4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate (CID 154381864) is [4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate.

What is the SMILES notation for [4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?

The canonical SMILES for [4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate is CC(C)CCC(=O)Oc1ccc([C@](C)(N)C(=O)O[C@@H](C)[C@H](C)OC(=O)OCC(C)(C)C)cc1OC(=O)CCC(C)C.

What is the InChIKey of [4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?

The InChIKey is PXDZOUPZKWDAQM-CYYCZYJVSA-N. The full InChI is InChI=1S/C31H49NO9/c1-19(2)11-15-26(33)40-24-14-13-23(17-25(24)41-27(34)16-12-20(3)4)31(10,32)28(35)38-21(5)22(6)39-29(36)37-18-30(7,8)9/h13-14,17,19-22H,11-12,15-16,18,32H2,1-10H3/t21-,22-,31-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?

[4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate has a molecular weight of 579.73 g/mol, XLogP of 6.06, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-amino-1-[(2S,3S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl]oxy-1-oxopropan-2-yl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate is sourced from PubChem (CID 154381864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).