2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride

C25H30ClNO10 — CID 66951641

About 2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride

2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride (PubChem CID 66951641) has the molecular formula C25H30ClNO10 and a molecular weight of 539.97 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride
• PubChem CID: 66951641
• Molecular Formula: C25H30ClNO10
• Molecular Weight: 539.97 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride
• SMILES: CCOC(=O)Oc1ccc(C[C@H](NCCOC(=O)c2ccccc2)C(=O)OC)cc1OC(=O)OCC.Cl
• InChI: InChI=1S/C25H29NO10.ClH/c1-4-32-24(29)35-20-12-11-17(16-21(20)36-25(30)33-5-2)15-19(23(28)31-3)26-13-14-34-22(27)18-9-7-6-8-10-18;/h6-12,16,19,26H,4-5,13-15H2,1-3H3;1H/t19-;/m0./s1
• InChIKey: COBVDJFORYWQFL-FYZYNONXSA-N
• XLogP: 3.71
• TPSA: 135.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.97
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride?

The IUPAC name of 2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride (CID 66951641) is 2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride.

What is the SMILES notation for 2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride?

The canonical SMILES for 2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride is CCOC(=O)Oc1ccc(C[C@H](NCCOC(=O)c2ccccc2)C(=O)OC)cc1OC(=O)OCC.Cl.

What is the InChIKey of 2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride?

The InChIKey is COBVDJFORYWQFL-FYZYNONXSA-N. The full InChI is InChI=1S/C25H29NO10.ClH/c1-4-32-24(29)35-20-12-11-17(16-21(20)36-25(30)33-5-2)15-19(23(28)31-3)26-13-14-34-22(27)18-9-7-6-8-10-18;/h6-12,16,19,26H,4-5,13-15H2,1-3H3;1H/t19-;/m0./s1.

What are the key properties of 2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride?

2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride has a molecular weight of 539.97 g/mol, XLogP of 3.71, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate;hydrochloride is sourced from PubChem (CID 66951641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).