(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

C44H83N3O10S — CID 10328184

About (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 10328184) has the molecular formula C44H83N3O10S and a molecular weight of 846.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 10328184
• Molecular Formula: C44H83N3O10S
• Molecular Weight: 846.23 g/mol
• Exact Mass: 845.58
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H83N3O10S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(50)56-33-36(57-41(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-35-37(45)42(52)46-38(31-48)43(53)47-39(32-49)44(54)55/h36-39,48-49H,3-35,45H2,1-2H3,(H,46,52)(H,47,53)(H,54,55)/t36?,37-,38-,39-/m0/s1
• InChIKey: RRGKBRXFCGFIJQ-CZOQLUTRSA-N
• XLogP: 7.50
• TPSA: 214.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	846.23
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (CID 10328184) is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is RRGKBRXFCGFIJQ-CZOQLUTRSA-N. The full InChI is InChI=1S/C44H83N3O10S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(50)56-33-36(57-41(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-35-37(45)42(52)46-38(31-48)43(53)47-39(32-49)44(54)55/h36-39,48-49H,3-35,45H2,1-2H3,(H,46,52)(H,47,53)(H,54,55)/t36?,37-,38-,39-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 846.23 g/mol, XLogP of 7.50, 42 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 10328184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).