2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid

C11H21F3N4O4S3 — CID 138708282

IUPAC2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)C(CS)NC(=O)C(CS)NCC(N)CS.O=C(O)C(F)(F)F
InChIInChI=1S/C9H20N4O2S3.C2HF3O2/c10-5(2-16)1-12-7(4-18)9(15)13-6(3-17)8(11)14;3-2(4,5)1(6)7/h5-7,12,16-18H,1-4,10H2,(H2,11,14)(H,13,15);(H,6,7)
InChIKeyUUFGEDUNPQRCFX-UHFFFAOYSA-N
MW426.51 g/mol
LogP-1.34
Rot. Bonds9

About 2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid

2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 138708282) has the molecular formula C11H21F3N4O4S3 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID138708282
Molecular FormulaC11H21F3N4O4S3
Molecular Weight426.51 g/mol
Exact Mass426.07
IUPAC Name2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)C(CS)NC(=O)C(CS)NCC(N)CS.O=C(O)C(F)(F)F
InChIInChI=1S/C9H20N4O2S3.C2HF3O2/c10-5(2-16)1-12-7(4-18)9(15)13-6(3-17)8(11)14;3-2(4,5)1(6)7/h5-7,12,16-18H,1-4,10H2,(H2,11,14)(H,13,15);(H,6,7)
InChIKeyUUFGEDUNPQRCFX-UHFFFAOYSA-N
XLogP-1.34
TPSA147.54 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 5-1.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid (CID 138708282) is 2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid is NC(=O)C(CS)NC(=O)C(CS)NCC(N)CS.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is UUFGEDUNPQRCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2S3.C2HF3O2/c10-5(2-16)1-12-7(4-18)9(15)13-6(3-17)8(11)14;3-2(4,5)1(6)7/h5-7,12,16-18H,1-4,10H2,(H2,11,14)(H,13,15);(H,6,7).
What are the key properties of 2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid?
2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 426.51 g/mol, XLogP of -1.34, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138708282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).