(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid

C32H49NO10 — CID 66951247

About (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid

(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid (PubChem CID 66951247) has the molecular formula C32H49NO10 and a molecular weight of 607.74 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid
• PubChem CID: 66951247
• Molecular Formula: C32H49NO10
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.34
• IUPAC Name: (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid
• SMILES: CCCC(C)OC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)C2CCCCC2)C(=O)O)cc1OC(=O)OC(C)CCC
• InChI: InChI=1S/C32H49NO10/c1-7-13-22(5)39-30(37)41-26-18-17-24(19-27(26)42-31(38)40-23(6)14-8-2)20-32(29(35)36,33-21(4)9-3)43-28(34)25-15-11-10-12-16-25/h17-19,21-23,25,33H,7-16,20H2,1-6H3,(H,35,36)/t21?,22?,23?,32-/m0/s1
• InChIKey: RFBOSIKFAHBHNO-MLPPWSQZSA-N
• XLogP: 6.93
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid (CID 66951247) is (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid?

The canonical SMILES for (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid is CCCC(C)OC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)C2CCCCC2)C(=O)O)cc1OC(=O)OC(C)CCC.

What is the InChIKey of (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid?

The InChIKey is RFBOSIKFAHBHNO-MLPPWSQZSA-N. The full InChI is InChI=1S/C32H49NO10/c1-7-13-22(5)39-30(37)41-26-18-17-24(19-27(26)42-31(38)40-23(6)14-8-2)20-32(29(35)36,33-21(4)9-3)43-28(34)25-15-11-10-12-16-25/h17-19,21-23,25,33H,7-16,20H2,1-6H3,(H,35,36)/t21?,22?,23?,32-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid?

(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid has a molecular weight of 607.74 g/mol, XLogP of 6.93, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(cyclohexanecarbonyloxy)propanoic acid is sourced from PubChem (CID 66951247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).