3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate

C32H49NO10 — CID 66951081

About 3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate

3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate (PubChem CID 66951081) has the molecular formula C32H49NO10 and a molecular weight of 607.74 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate.

Molecular Properties

• Compound Name: 3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate
• PubChem CID: 66951081
• Molecular Formula: C32H49NO10
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.34
• IUPAC Name: 3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate
• SMILES: CC(C)C(C)OC(=O)Oc1cc(C[C@H](N)C(=O)OC(C)C(C)OC(=O)C2CCCCC2)ccc1OC(=O)O[C@@H](C)C(C)C
• InChI: InChI=1S/C32H49NO10/c1-18(2)20(5)40-31(36)42-27-15-14-24(17-28(27)43-32(37)41-21(6)19(3)4)16-26(33)30(35)39-23(8)22(7)38-29(34)25-12-10-9-11-13-25/h14-15,17-23,25-26H,9-13,16,33H2,1-8H3/t20-,21?,22?,23?,26-/m0/s1
• InChIKey: OMLKQPVFENSFSW-VKIYBPCMSA-N
• XLogP: 6.12
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	6.12
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': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate?

The IUPAC name of 3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate (CID 66951081) is 3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate.

What is the SMILES notation for 3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate?

The canonical SMILES for 3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate is CC(C)C(C)OC(=O)Oc1cc(C[C@H](N)C(=O)OC(C)C(C)OC(=O)C2CCCCC2)ccc1OC(=O)O[C@@H](C)C(C)C.

What is the InChIKey of 3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate?

The InChIKey is OMLKQPVFENSFSW-VKIYBPCMSA-N. The full InChI is InChI=1S/C32H49NO10/c1-18(2)20(5)40-31(36)42-27-15-14-24(17-28(27)43-32(37)41-21(6)19(3)4)16-26(33)30(35)39-23(8)22(7)38-29(34)25-12-10-9-11-13-25/h14-15,17-23,25-26H,9-13,16,33H2,1-8H3/t20-,21?,22?,23?,26-/m0/s1.

What are the key properties of 3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate?

3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate has a molecular weight of 607.74 g/mol, XLogP of 6.12, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate is sourced from PubChem (CID 66951081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).