2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid

C7H11F3N2O5S — CID 122705193

IUPAC2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESN[C@H](CS)C(=O)NCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10N2O3S.C2HF3O2/c6-3(2-11)5(10)7-1-4(8)9;3-2(4,5)1(6)7/h3,11H,1-2,6H2,(H,7,10)(H,8,9);(H,6,7)/t3-;/m1./s1
InChIKeyMXSFOYPUMNYFEW-AENDTGMFSA-N
MW292.24 g/mol
LogP-0.92
Rot. Bonds4

About 2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid

2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 122705193) has the molecular formula C7H11F3N2O5S and a molecular weight of 292.24 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID122705193
Molecular FormulaC7H11F3N2O5S
Molecular Weight292.24 g/mol
Exact Mass292.03
IUPAC Name2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESN[C@H](CS)C(=O)NCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10N2O3S.C2HF3O2/c6-3(2-11)5(10)7-1-4(8)9;3-2(4,5)1(6)7/h3,11H,1-2,6H2,(H,7,10)(H,8,9);(H,6,7)/t3-;/m1./s1
InChIKeyMXSFOYPUMNYFEW-AENDTGMFSA-N
XLogP-0.92
TPSA129.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid
CID 18254493
2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide
CID 87411452
2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]acetic acid
CID 3246319
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18256150
C7H10F3N2O5S
CID 156588632
2-[(2-amino-3-selanylpropanoyl)amino]acetic acid
CID 175250934
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 18220005
2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 18254533
2-[(2-aminoacetyl)amino]acetic acid;2,2,2-trifluoroacetic acid
CID 131726212
2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetic acid;dihydrochloride
CID 127239953
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoic acid
CID 175962096
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid
CID 18257422

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 122705193) is 2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid is N[C@H](CS)C(=O)NCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MXSFOYPUMNYFEW-AENDTGMFSA-N. The full InChI is InChI=1S/C5H10N2O3S.C2HF3O2/c6-3(2-11)5(10)7-1-4(8)9;3-2(4,5)1(6)7/h3,11H,1-2,6H2,(H,7,10)(H,8,9);(H,6,7)/t3-;/m1./s1.
What are the key properties of 2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 292.24 g/mol, XLogP of -0.92, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122705193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).