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

C29H43NO8 — CID 66946501

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

(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(cyclohexanecarbonyloxy)-2-(propan-2-ylamino)propanoic acid (PubChem CID 66946501) has the molecular formula C29H43NO8 and a molecular weight of 533.66 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(cyclohexanecarbonyloxy)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(cyclohexanecarbonyloxy)-2-(propan-2-ylamino)propanoic acid
• PubChem CID: 66946501
• Molecular Formula: C29H43NO8
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.30
• IUPAC Name: (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(cyclohexanecarbonyloxy)-2-(propan-2-ylamino)propanoic acid
• SMILES: CCC(C)C(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)C2CCCCC2)C(=O)O)cc1OC(=O)C(C)CC
• InChI: InChI=1S/C29H43NO8/c1-7-19(5)25(31)36-23-15-14-21(16-24(23)37-26(32)20(6)8-2)17-29(28(34)35,30-18(3)4)38-27(33)22-12-10-9-11-13-22/h14-16,18-20,22,30H,7-13,17H2,1-6H3,(H,34,35)/t19?,20?,29-/m0/s1
• InChIKey: QXFIZRQSYSGZBW-GBULVANGSA-N
• XLogP: 5.03
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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(2-methylbutanoyloxy)phenyl]-2-(cyclohexanecarbonyloxy)-2-(propan-2-ylamino)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(cyclohexanecarbonyloxy)-2-(propan-2-ylamino)propanoic acid (CID 66946501) is (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(cyclohexanecarbonyloxy)-2-(propan-2-ylamino)propanoic acid.

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

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

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

The InChIKey is QXFIZRQSYSGZBW-GBULVANGSA-N. The full InChI is InChI=1S/C29H43NO8/c1-7-19(5)25(31)36-23-15-14-21(16-24(23)37-26(32)20(6)8-2)17-29(28(34)35,30-18(3)4)38-27(33)22-12-10-9-11-13-22/h14-16,18-20,22,30H,7-13,17H2,1-6H3,(H,34,35)/t19?,20?,29-/m0/s1.

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

(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(cyclohexanecarbonyloxy)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 533.66 g/mol, XLogP of 5.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(cyclohexanecarbonyloxy)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 66946501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).