(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C12H14F6N2O6S2 — CID 11271129

IUPAC(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(O)[C@H](CCSSCC[C@H](NC(=O)C(F)(F)F)C(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C12H14F6N2O6S2/c13-11(14,15)9(25)19-5(7(21)22)1-3-27-28-4-2-6(8(23)24)20-10(26)12(16,17)18/h5-6H,1-4H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/t5-,6-/m0/s1
InChIKeyYAJJPBDKGWHGFJ-WDSKDSINSA-N
MW460.37 g/mol
LogP1.41
Rot. Bonds11

About (2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 11271129) has the molecular formula C12H14F6N2O6S2 and a molecular weight of 460.37 g/mol. Its IUPAC name is (2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID11271129
Molecular FormulaC12H14F6N2O6S2
Molecular Weight460.37 g/mol
Exact Mass460.02
IUPAC Name(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(O)[C@H](CCSSCC[C@H](NC(=O)C(F)(F)F)C(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C12H14F6N2O6S2/c13-11(14,15)9(25)19-5(7(21)22)1-3-27-28-4-2-6(8(23)24)20-10(26)12(16,17)18/h5-6H,1-4H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/t5-,6-/m0/s1
InChIKeyYAJJPBDKGWHGFJ-WDSKDSINSA-N
XLogP1.41
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 51.41
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 (2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
lithium;(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;hydride
CID 174851964
4-(hydroxyamino)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 23227676
3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 22404055
6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium
CID 174851283
5-oxo-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390809
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 155195555
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411
2-(2,2-dimethylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 62680095
(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 59018496
(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 18639976

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 11271129) is (2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is O=C(O)[C@H](CCSSCC[C@H](NC(=O)C(F)(F)F)C(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of (2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is YAJJPBDKGWHGFJ-WDSKDSINSA-N. The full InChI is InChI=1S/C12H14F6N2O6S2/c13-11(14,15)9(25)19-5(7(21)22)1-3-27-28-4-2-6(8(23)24)20-10(26)12(16,17)18/h5-6H,1-4H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)/t5-,6-/m0/s1.
What are the key properties of (2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 460.37 g/mol, XLogP of 1.41, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 11271129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).