(2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid

C11H11F5N2O6S2 — CID 162577360

IUPAC(2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid
SMILESCC(F)(F)C(=O)N[C@@H](CSSC/C(=N/C(=O)C(F)(F)F)C(=O)O)C(=O)O
InChIInChI=1S/C11H11F5N2O6S2/c1-10(12,13)8(23)17-4(6(19)20)2-25-26-3-5(7(21)22)18-9(24)11(14,15)16/h4H,2-3H2,1H3,(H,17,23)(H,19,20)(H,21,22)/b18-5-/t4-/m0/s1
InChIKeyFJYGVWTVFFTRMP-YIRZJFFLSA-N
MW426.34 g/mol
LogP1.21
Rot. Bonds9

About (2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid

(2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid (PubChem CID 162577360) has the molecular formula C11H11F5N2O6S2 and a molecular weight of 426.34 g/mol. Its IUPAC name is (2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid
PubChem CID162577360
Molecular FormulaC11H11F5N2O6S2
Molecular Weight426.34 g/mol
Exact Mass426.00
IUPAC Name(2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid
SMILESCC(F)(F)C(=O)N[C@@H](CSSC/C(=N/C(=O)C(F)(F)F)C(=O)O)C(=O)O
InChIInChI=1S/C11H11F5N2O6S2/c1-10(12,13)8(23)17-4(6(19)20)2-25-26-3-5(7(21)22)18-9(24)11(14,15)16/h4H,2-3H2,1H3,(H,17,23)(H,19,20)(H,21,22)/b18-5-/t4-/m0/s1
InChIKeyFJYGVWTVFFTRMP-YIRZJFFLSA-N
XLogP1.21
TPSA133.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
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(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
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CID 11271129
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 122223473
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
2,2-difluoro-N-propan-2-ylpropanamide
CID 130495307
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CID 118855769
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CID 70685849
3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 167189726
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CID 126988442
(2R)-3-[[(2R)-2-carboxy-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139811795
(2R)-3-[[2-carboxy-2-[(2-methyl-2-sulfopropanethioyl)amino]ethyl]disulfanyl]-2-[(2-methyl-2-sulfopropanethioyl)amino]propanoic acid
CID 88656826

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid?
The IUPAC name of (2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid (CID 162577360) is (2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid is CC(F)(F)C(=O)N[C@@H](CSSC/C(=N/C(=O)C(F)(F)F)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid?
The InChIKey is FJYGVWTVFFTRMP-YIRZJFFLSA-N. The full InChI is InChI=1S/C11H11F5N2O6S2/c1-10(12,13)8(23)17-4(6(19)20)2-25-26-3-5(7(21)22)18-9(24)11(14,15)16/h4H,2-3H2,1H3,(H,17,23)(H,19,20)(H,21,22)/b18-5-/t4-/m0/s1.
What are the key properties of (2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid?
(2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid has a molecular weight of 426.34 g/mol, XLogP of 1.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid is sourced from PubChem (CID 162577360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).