2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid

C5H9N3O4S — CID 87279999

IUPAC2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid
SMILESO=NNC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C5H9N3O4S/c9-4(10)1-6-5(11)3(2-13)7-8-12/h3,13H,1-2H2,(H,6,11)(H,7,12)(H,9,10)
InChIKeyFCHWLJZWPLJMHH-UHFFFAOYSA-N
MW207.21 g/mol
LogP-1.24
Rot. Bonds6

About 2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid

2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 87279999) has the molecular formula C5H9N3O4S and a molecular weight of 207.21 g/mol. Its IUPAC name is 2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid
PubChem CID87279999
Molecular FormulaC5H9N3O4S
Molecular Weight207.21 g/mol
Exact Mass207.03
IUPAC Name2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid
SMILESO=NNC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C5H9N3O4S/c9-4(10)1-6-5(11)3(2-13)7-8-12/h3,13H,1-2H2,(H,6,11)(H,7,12)(H,9,10)
InChIKeyFCHWLJZWPLJMHH-UHFFFAOYSA-N
XLogP-1.24
TPSA107.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid
CID 87280001
(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid
CID 21157216
(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid
CID 87687859
(2S)-2-amino-3-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropanoic acid
CID 59990912
2-[[2-(methoxycarbonylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 144508939
2-[[(2S)-2-(benzylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 87482713
2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 163263945
[4-carboxy-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]azanium
CID 23278192
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18256150
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18484839
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid
CID 144756136
2-[[(2S)-2-(chloroamino)-3-hydroxypropanoyl]amino]acetic acid
CID 131851142

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid (CID 87279999) is 2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid is O=NNC(CS)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is FCHWLJZWPLJMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O4S/c9-4(10)1-6-5(11)3(2-13)7-8-12/h3,13H,1-2H2,(H,6,11)(H,7,12)(H,9,10).
What are the key properties of 2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid?
2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 207.21 g/mol, XLogP of -1.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 87279999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).