[4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate

C25H37NO9 — CID 91074299

About [4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate

[4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate (PubChem CID 91074299) has the molecular formula C25H37NO9 and a molecular weight of 495.57 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
• PubChem CID: 91074299
• Molecular Formula: C25H37NO9
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.25
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate
• SMILES: CCCC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC(C)(C)C)cc1OC(=O)CCC
• InChI: InChI=1S/C25H37NO9/c1-7-9-21(27)33-19-12-11-17(14-20(19)34-22(28)10-8-2)13-18(26)23(29)31-15-16(3)32-24(30)35-25(4,5)6/h11-12,14,16,18H,7-10,13,15,26H2,1-6H3/t16-,18-/m0/s1
• InChIKey: NYTPAFJIHHPIFW-WMZOPIPTSA-N
• XLogP: 3.85
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	3.85
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)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate (CID 91074299) is [4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate is CCCC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OC(C)(C)C)cc1OC(=O)CCC.

What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate?

The InChIKey is NYTPAFJIHHPIFW-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H37NO9/c1-7-9-21(27)33-19-12-11-17(14-20(19)34-22(28)10-8-2)13-18(26)23(29)31-15-16(3)32-24(30)35-25(4,5)6/h11-12,14,16,18H,7-10,13,15,26H2,1-6H3/t16-,18-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate?

[4-[(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate has a molecular weight of 495.57 g/mol, XLogP of 3.85, 12 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)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propoxy]-3-oxopropyl]-2-butanoyloxyphenyl] butanoate is sourced from PubChem (CID 91074299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).