(2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid

C59H109N3O11S — CID 10486302

About (2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 10486302) has the molecular formula C59H109N3O11S and a molecular weight of 1068.60 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid
• PubChem CID: 10486302
• Molecular Formula: C59H109N3O11S
• Molecular Weight: 1068.60 g/mol
• Exact Mass: 1067.78
• IUPAC Name: (2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H109N3O11S/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-56(67)72-47-50(73-57(68)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2)48-74-49-52(58(69)60-46-54(64)61-51(59(70)71)44-45-55(65)66)62-53(63)41-38-35-32-29-26-21-18-15-12-9-6-3/h50-52H,4-49H2,1-3H3,(H,60,69)(H,61,64)(H,62,63)(H,65,66)(H,70,71)/t50-,51+,52+/m1/s1
• InChIKey: YLLAIHFTZDAWGF-AATJUTKESA-N
• XLogP: 13.87
• TPSA: 214.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 56
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.60
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid (CID 10486302) is (2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid?

The InChIKey is YLLAIHFTZDAWGF-AATJUTKESA-N. The full InChI is InChI=1S/C59H109N3O11S/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-56(67)72-47-50(73-57(68)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2)48-74-49-52(58(69)60-46-54(64)61-51(59(70)71)44-45-55(65)66)62-53(63)41-38-35-32-29-26-21-18-15-12-9-6-3/h50-52H,4-49H2,1-3H3,(H,60,69)(H,61,64)(H,62,63)(H,65,66)(H,70,71)/t50-,51+,52+/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid?

(2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 1068.60 g/mol, XLogP of 13.87, 56 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 10486302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).