[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate

C30H45NO8 — CID 91071755

About [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate (PubChem CID 91071755) has the molecular formula C30H45NO8 and a molecular weight of 547.69 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
• PubChem CID: 91071755
• Molecular Formula: C30H45NO8
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.31
• IUPAC Name: [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
• SMILES: CCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)C2CCCCC2)cc1OC(=O)C(C)CC
• InChI: InChI=1S/C30H45NO8/c1-7-18(3)27(32)38-25-15-14-22(17-26(25)39-28(33)19(4)8-2)16-24(31)30(35)37-21(6)20(5)36-29(34)23-12-10-9-11-13-23/h14-15,17-21,23-24H,7-13,16,31H2,1-6H3/t18?,19?,20-,21-,24-/m0/s1
• InChIKey: HISZDBBAMLFIOS-YJXYETDXSA-N
• XLogP: 4.90
• TPSA: 131.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate?

The IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate (CID 91071755) is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate.

What is the SMILES notation for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate?

The canonical SMILES for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate is CCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)C2CCCCC2)cc1OC(=O)C(C)CC.

What is the InChIKey of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate?

The InChIKey is HISZDBBAMLFIOS-YJXYETDXSA-N. The full InChI is InChI=1S/C30H45NO8/c1-7-18(3)27(32)38-25-15-14-22(17-26(25)39-28(33)19(4)8-2)16-24(31)30(35)37-21(6)20(5)36-29(34)23-12-10-9-11-13-23/h14-15,17-21,23-24H,7-13,16,31H2,1-6H3/t18?,19?,20-,21-,24-/m0/s1.

What are the key properties of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate?

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate has a molecular weight of 547.69 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 91071755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).