3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid

C51H93NO11 — CID 175610319

About 3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid

3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid (PubChem CID 175610319) has the molecular formula C51H93NO11 and a molecular weight of 896.30 g/mol. Its IUPAC name is 3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid
• PubChem CID: 175610319
• Molecular Formula: C51H93NO11
• Molecular Weight: 896.30 g/mol
• Exact Mass: 895.67
• IUPAC Name: 3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid
• SMILES: CCCCCCCCC(CCCCCC)COC(=O)CCCC(=O)OCC(C)(C)[C@@H](OC(=O)CCCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)NCCC(=O)O
• InChI: InChI=1S/C51H93NO11/c1-7-11-15-19-21-25-31-42(29-23-17-13-9-3)39-60-45(55)33-27-35-47(57)62-41-51(5,6)49(50(59)52-38-37-44(53)54)63-48(58)36-28-34-46(56)61-40-43(30-24-18-14-10-4)32-26-22-20-16-12-8-2/h42-43,49H,7-41H2,1-6H3,(H,52,59)(H,53,54)/t42?,43?,49-/m0/s1
• InChIKey: MJPHOCIZRWWXHN-VJOJNILESA-N
• XLogP: 12.16
• TPSA: 171.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.30
LogP ≤ 5	12.16
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid (CID 175610319) is 3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid is CCCCCCCCC(CCCCCC)COC(=O)CCCC(=O)OCC(C)(C)[C@@H](OC(=O)CCCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)NCCC(=O)O.

What is the InChIKey of 3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid?

The InChIKey is MJPHOCIZRWWXHN-VJOJNILESA-N. The full InChI is InChI=1S/C51H93NO11/c1-7-11-15-19-21-25-31-42(29-23-17-13-9-3)39-60-45(55)33-27-35-47(57)62-41-51(5,6)49(50(59)52-38-37-44(53)54)63-48(58)36-28-34-46(56)61-40-43(30-24-18-14-10-4)32-26-22-20-16-12-8-2/h42-43,49H,7-41H2,1-6H3,(H,52,59)(H,53,54)/t42?,43?,49-/m0/s1.

What are the key properties of 3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid?

3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid has a molecular weight of 896.30 g/mol, XLogP of 12.16, 44 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2,4-bis[[5-(2-hexyldecoxy)-5-oxopentanoyl]oxy]-3,3-dimethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 175610319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).