(2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid

C7H13F2N3O2S — CID 57177921

IUPAC(2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid
SMILESC/C(N)=N\CC(F)(F)N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H13F2N3O2S/c1-4(10)11-3-7(8,9)12-5(2-15)6(13)14/h5,12,15H,2-3H2,1H3,(H2,10,11)(H,13,14)/t5-/m0/s1
InChIKeyJSSYIVCIDKHCJZ-YFKPBYRVSA-N
MW241.26 g/mol
LogP-0.07
Rot. Bonds6

About (2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid (PubChem CID 57177921) has the molecular formula C7H13F2N3O2S and a molecular weight of 241.26 g/mol. Its IUPAC name is (2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid
PubChem CID57177921
Molecular FormulaC7H13F2N3O2S
Molecular Weight241.26 g/mol
Exact Mass241.07
IUPAC Name(2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid
SMILESC/C(N)=N\CC(F)(F)N[C@@H](CS)C(=O)O
InChIInChI=1S/C7H13F2N3O2S/c1-4(10)11-3-7(8,9)12-5(2-15)6(13)14/h5,12,15H,2-3H2,1H3,(H2,10,11)(H,13,14)/t5-/m0/s1
InChIKeyJSSYIVCIDKHCJZ-YFKPBYRVSA-N
XLogP-0.07
TPSA87.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic 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

(2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid
CID 54124456
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid
CID 87452951
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
(2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid
CID 172607861
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid
CID 22342009
(2R)-2-amino-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]pentanedioic acid
CID 123439345
(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
CID 87864683
(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid
CID 21157216
(2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid
CID 54534650
2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid
CID 21121295

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid (CID 57177921) is (2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid is C/C(N)=N\CC(F)(F)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is JSSYIVCIDKHCJZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13F2N3O2S/c1-4(10)11-3-7(8,9)12-5(2-15)6(13)14/h5,12,15H,2-3H2,1H3,(H2,10,11)(H,13,14)/t5-/m0/s1.
What are the key properties of (2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 241.26 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(1-aminoethylideneamino)-1,1-difluoroethyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 57177921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).