(2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid

C51H86N2O10S — CID 10819615

About (2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid (PubChem CID 10819615) has the molecular formula C51H86N2O10S and a molecular weight of 919.32 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid
• PubChem CID: 10819615
• Molecular Formula: C51H86N2O10S
• Molecular Weight: 919.32 g/mol
• Exact Mass: 918.60
• IUPAC Name: (2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C)C(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H86N2O10S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-47(56)62-38-44(63-48(57)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)40-64-39-41(3)49(58)52-43-34-32-42(33-35-43)50(59)53-45(51(60)61)36-37-46(54)55/h32-35,41,44-45H,4-31,36-40H2,1-3H3,(H,52,58)(H,53,59)(H,54,55)(H,60,61)/t41?,44?,45-/m0/s1
• InChIKey: YPZRLGOMUUEHAZ-FXJUZKLZSA-N
• XLogP: 12.46
• TPSA: 185.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.32
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid (CID 10819615) is (2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid is CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C)C(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid?

The InChIKey is YPZRLGOMUUEHAZ-FXJUZKLZSA-N. The full InChI is InChI=1S/C51H86N2O10S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-47(56)62-38-44(63-48(57)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)40-64-39-41(3)49(58)52-43-34-32-42(33-35-43)50(59)53-45(51(60)61)36-37-46(54)55/h32-35,41,44-45H,4-31,36-40H2,1-3H3,(H,52,58)(H,53,59)(H,54,55)(H,60,61)/t41?,44?,45-/m0/s1.

What are the key properties of (2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid has a molecular weight of 919.32 g/mol, XLogP of 12.46, 43 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-methylpropanoyl]amino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 10819615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).