(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid

C43H79F3N2O10S — CID 46202893

About (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 46202893) has the molecular formula C43H79F3N2O10S and a molecular weight of 873.17 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 46202893
• Molecular Formula: C43H79F3N2O10S
• Molecular Weight: 873.17 g/mol
• Exact Mass: 872.54
• IUPAC Name: (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCCCCCC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H78N2O8S.C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(45)50-32-35(33-52-34-36(42)40(47)43-37(31-44)41(48)49)51-39(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-2(4,5)1(6)7/h35-37,44H,3-34,42H2,1-2H3,(H,43,47)(H,48,49);(H,6,7)/t35-,36+,37+;/m1./s1
• InChIKey: GPEJMEPBHDNMRL-XOGBDPNQSA-N
• XLogP: 9.66
• TPSA: 202.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.17
LogP ≤ 5	9.66
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-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid (CID 46202893) is (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCCCCCC.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is GPEJMEPBHDNMRL-XOGBDPNQSA-N. The full InChI is InChI=1S/C41H78N2O8S.C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(45)50-32-35(33-52-34-36(42)40(47)43-37(31-44)41(48)49)51-39(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-2(4,5)1(6)7/h35-37,44H,3-34,42H2,1-2H3,(H,43,47)(H,48,49);(H,6,7)/t35-,36+,37+;/m1./s1.

What are the key properties of (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?

(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 873.17 g/mol, XLogP of 9.66, 39 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46202893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).