(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid

C31H47NO9 — CID 66948318

About (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid

(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid (PubChem CID 66948318) has the molecular formula C31H47NO9 and a molecular weight of 577.72 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid
• PubChem CID: 66948318
• Molecular Formula: C31H47NO9
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.33
• IUPAC Name: (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid
• SMILES: CC(C)CCC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OC2CCCCC2)C(=O)O)cc1OC(=O)CCC(C)C
• InChI: InChI=1S/C31H47NO9/c1-20(2)12-16-27(33)39-25-15-14-23(18-26(25)40-28(34)17-13-21(3)4)19-31(29(35)36,32-22(5)6)41-30(37)38-24-10-8-7-9-11-24/h14-15,18,20-22,24,32H,7-13,16-17,19H2,1-6H3,(H,35,36)/t31-/m0/s1
• InChIKey: UBWPYXXDVLHPPD-HKBQPEDESA-N
• XLogP: 6.18
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid (CID 66948318) is (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid?

The canonical SMILES for (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid is CC(C)CCC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OC2CCCCC2)C(=O)O)cc1OC(=O)CCC(C)C.

What is the InChIKey of (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid?

The InChIKey is UBWPYXXDVLHPPD-HKBQPEDESA-N. The full InChI is InChI=1S/C31H47NO9/c1-20(2)12-16-27(33)39-25-15-14-23(18-26(25)40-28(34)17-13-21(3)4)19-31(29(35)36,32-22(5)6)41-30(37)38-24-10-8-7-9-11-24/h14-15,18,20-22,24,32H,7-13,16-17,19H2,1-6H3,(H,35,36)/t31-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid?

(2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid has a molecular weight of 577.72 g/mol, XLogP of 6.18, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(4-methylpentanoyloxy)phenyl]-2-cyclohexyloxycarbonyloxy-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 66948318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).