(2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C30H37NO12 — CID 66950494

About (2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 66950494) has the molecular formula C30H37NO12 and a molecular weight of 603.62 g/mol. Its IUPAC name is (2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 66950494
• Molecular Formula: C30H37NO12
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.23
• IUPAC Name: (2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: CCOC(=O)Oc1ccc(C(C(C)COC(=O)c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1OC(=O)OCC
• InChI: InChI=1S/C30H37NO12/c1-7-38-28(36)41-21-15-14-20(16-22(21)42-29(37)39-8-2)23(24(25(32)33)31-27(35)43-30(4,5)6)18(3)17-40-26(34)19-12-10-9-11-13-19/h9-16,18,23-24H,7-8,17H2,1-6H3,(H,31,35)(H,32,33)/t18?,23?,24-/m0/s1
• InChIKey: AADHBMFTWKRNEC-WQMGSUCASA-N
• XLogP: 5.31
• TPSA: 172.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of (2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 66950494) is (2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for (2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for (2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CCOC(=O)Oc1ccc(C(C(C)COC(=O)c2ccccc2)[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1OC(=O)OCC.

What is the InChIKey of (2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is AADHBMFTWKRNEC-WQMGSUCASA-N. The full InChI is InChI=1S/C30H37NO12/c1-7-38-28(36)41-21-15-14-20(16-22(21)42-29(37)39-8-2)23(24(25(32)33)31-27(35)43-30(4,5)6)18(3)17-40-26(34)19-12-10-9-11-13-19/h9-16,18,23-24H,7-8,17H2,1-6H3,(H,31,35)(H,32,33)/t18?,23?,24-/m0/s1.

What are the key properties of (2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

(2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 603.62 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 66950494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).