(2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide

C8H16FN3O2S2 — CID 139308462

IUPAC(2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide
SMILESCNC(=O)[C@@H](CS)NC(=O)[C@@](F)(CS)NC
InChIInChI=1S/C8H16FN3O2S2/c1-10-6(13)5(3-15)12-7(14)8(9,4-16)11-2/h5,11,15-16H,3-4H2,1-2H3,(H,10,13)(H,12,14)/t5-,8-/m1/s1
InChIKeyIOCFLBZPHLZNSY-SVGQVSJJSA-N
MW269.37 g/mol
LogP-1.04
Rot. Bonds6

About (2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide

(2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide (PubChem CID 139308462) has the molecular formula C8H16FN3O2S2 and a molecular weight of 269.37 g/mol. Its IUPAC name is (2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide
PubChem CID139308462
Molecular FormulaC8H16FN3O2S2
Molecular Weight269.37 g/mol
Exact Mass269.07
IUPAC Name(2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide
SMILESCNC(=O)[C@@H](CS)NC(=O)[C@@](F)(CS)NC
InChIInChI=1S/C8H16FN3O2S2/c1-10-6(13)5(3-15)12-7(14)8(9,4-16)11-2/h5,11,15-16H,3-4H2,1-2H3,(H,10,13)(H,12,14)/t5-,8-/m1/s1
InChIKeyIOCFLBZPHLZNSY-SVGQVSJJSA-N
XLogP-1.04
TPSA70.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide with MolForge

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Related Compounds

(2S)-N-methyl-2-(methylamino)-3-sulfanylpropanamide
CID 88724377
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-sulfanylpropanamide
CID 154978208
N,2-dimethyl-3-sulfanylpropanamide
CID 13075016
2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 2459
(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid
CID 169435121
(2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid
CID 172607861
2-[(2-bromo-2,2-difluoroacetyl)amino]-N-methylpropanamide
CID 130710592
2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide
CID 139292570
2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
CID 107769620
2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769385
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683

Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide?
The IUPAC name of (2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide (CID 139308462) is (2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide.
What is the SMILES notation for (2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide?
The canonical SMILES for (2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide is CNC(=O)[C@@H](CS)NC(=O)[C@@](F)(CS)NC.
What is the InChIKey of (2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide?
The InChIKey is IOCFLBZPHLZNSY-SVGQVSJJSA-N. The full InChI is InChI=1S/C8H16FN3O2S2/c1-10-6(13)5(3-15)12-7(14)8(9,4-16)11-2/h5,11,15-16H,3-4H2,1-2H3,(H,10,13)(H,12,14)/t5-,8-/m1/s1.
What are the key properties of (2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide?
(2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide has a molecular weight of 269.37 g/mol, XLogP of -1.04, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-2-(methylamino)-N-[(2S)-1-(methylamino)-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide is sourced from PubChem (CID 139308462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).