3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C23H25F3N2O6S2 — CID 166422660

IUPAC3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)CC(NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4S2.C2HF3O2/c24-19(22-12-14-29-28-13-11-20(25)26)15-18(16-7-3-1-4-8-16)23-21(27)17-9-5-2-6-10-17;3-2(4,5)1(6)7/h1-10,18H,11-15H2,(H,22,24)(H,23,27)(H,25,26);(H,6,7)
InChIKeyJTMPIJDERWTNKM-UHFFFAOYSA-N
MW546.59 g/mol
LogP4.15
Rot. Bonds12

About 3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166422660) has the molecular formula C23H25F3N2O6S2 and a molecular weight of 546.59 g/mol. Its IUPAC name is 3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166422660
Molecular FormulaC23H25F3N2O6S2
Molecular Weight546.59 g/mol
Exact Mass546.11
IUPAC Name3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)CC(NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4S2.C2HF3O2/c24-19(22-12-14-29-28-13-11-20(25)26)15-18(16-7-3-1-4-8-16)23-21(27)17-9-5-2-6-10-17;3-2(4,5)1(6)7/h1-10,18H,11-15H2,(H,22,24)(H,23,27)(H,25,26);(H,6,7)
InChIKeyJTMPIJDERWTNKM-UHFFFAOYSA-N
XLogP4.15
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
N-[(1S)-3-(ethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 94041793
N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 119431387
3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid
CID 166201872
N-[(1S)-3-[2-(4-fluorophenyl)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 9210450
N-[(1S)-3-[2-(diethylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 94336143
3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid
CID 167755607
2-chloro-N-[3-oxo-1-phenyl-3-(2-phenylsulfanylethylamino)propyl]benzamide
CID 55389241
N-[(1R)-3-[[2-(dimethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 9480729
N-[(1R)-3-[[2-(ethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 9224578
N-[(1R)-3-[[(2R)-butan-2-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 29195709

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166422660) is 3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)CC(NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JTMPIJDERWTNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2.C2HF3O2/c24-19(22-12-14-29-28-13-11-20(25)26)15-18(16-7-3-1-4-8-16)23-21(27)17-9-5-2-6-10-17;3-2(4,5)1(6)7/h1-10,18H,11-15H2,(H,22,24)(H,23,27)(H,25,26);(H,6,7).
What are the key properties of 3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 546.59 g/mol, XLogP of 4.15, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166422660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).