[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride

C21H30ClNO11 — CID 25066887

About [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride

[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride (PubChem CID 25066887) has the molecular formula C21H30ClNO11 and a molecular weight of 507.92 g/mol. Its IUPAC name is [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride
• PubChem CID: 25066887
• Molecular Formula: C21H30ClNO11
• Molecular Weight: 507.92 g/mol
• Exact Mass: 507.15
• IUPAC Name: [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride
• SMILES: CCOC(=O)OC[C@@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1.Cl
• InChI: InChI=1S/C21H29NO11.ClH/c1-5-27-19(24)30-12-13(4)31-18(23)15(22)10-14-8-9-16(32-20(25)28-6-2)17(11-14)33-21(26)29-7-3;/h8-9,11,13,15H,5-7,10,12,22H2,1-4H3;1H/t13-,15+;/m1./s1
• InChIKey: NTGPAAJXMKRSDX-PBCQUBLHSA-N
• XLogP: 3.15
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.92
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride?

The IUPAC name of [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride (CID 25066887) is [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride.

What is the SMILES notation for [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride?

The canonical SMILES for [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride is CCOC(=O)OC[C@@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1.Cl.

What is the InChIKey of [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride?

The InChIKey is NTGPAAJXMKRSDX-PBCQUBLHSA-N. The full InChI is InChI=1S/C21H29NO11.ClH/c1-5-27-19(24)30-12-13(4)31-18(23)15(22)10-14-8-9-16(32-20(25)28-6-2)17(11-14)33-21(26)29-7-3;/h8-9,11,13,15H,5-7,10,12,22H2,1-4H3;1H/t13-,15+;/m1./s1.

What are the key properties of [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride?

[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride has a molecular weight of 507.92 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 25066887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).