2-(2-nitrososulfanylpropanoylamino)acetic acid

C5H8N2O4S — CID 100944735

IUPAC2-(2-nitrososulfanylpropanoylamino)acetic acid
SMILESCC(S[15N]=O)C(=O)NCC(=O)O
InChIInChI=1S/C5H8N2O4S/c1-3(12-7-11)5(10)6-2-4(8)9/h3H,2H2,1H3,(H,6,10)(H,8,9)/i7+1
InChIKeyGKNGRGKVTQTYRI-CDYZYAPPSA-N
MW193.19 g/mol
LogP-0.01
Rot. Bonds5

About 2-(2-nitrososulfanylpropanoylamino)acetic acid

2-(2-nitrososulfanylpropanoylamino)acetic acid (PubChem CID 100944735) has the molecular formula C5H8N2O4S and a molecular weight of 193.19 g/mol. Its IUPAC name is 2-(2-nitrososulfanylpropanoylamino)acetic acid.

Molecular Properties

Compound Name2-(2-nitrososulfanylpropanoylamino)acetic acid
PubChem CID100944735
Molecular FormulaC5H8N2O4S
Molecular Weight193.19 g/mol
Exact Mass193.02
IUPAC Name2-(2-nitrososulfanylpropanoylamino)acetic acid
SMILESCC(S[15N]=O)C(=O)NCC(=O)O
InChIInChI=1S/C5H8N2O4S/c1-3(12-7-11)5(10)6-2-4(8)9/h3H,2H2,1H3,(H,6,10)(H,8,9)/i7+1
InChIKeyGKNGRGKVTQTYRI-CDYZYAPPSA-N
XLogP-0.01
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(carboxymethylamino)-1-oxopropan-2-yl]sulfanylthallium
CID 145330840
3-[2-[[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanyl]propanoylamino]propanoic acid
CID 130279737
2-(2-sulfanylpropanoylamino)acetic acid
CID 5483
2-[2-(4-methylpentanoylsulfanyl)propanoylamino]acetic acid
CID 166142767
2-[2-(2-methylhexan-3-ylsulfanyl)propanoylamino]acetic acid
CID 91361696
2-[[(2R)-2,3-dimethylbutanoyl]amino]acetic acid;sulfane
CID 161158592
2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid
CID 134236014
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
2-[2-[[1-hydroxy-2-[methyl(propanoyl)amino]butyl]amino]propanoylamino]acetic acid
CID 123660918
2-[[(3S)-2,3-diaminobutanoyl]amino]acetic acid;2-methylpropane
CID 143300236
2-[2-(propanoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
CID 129126868
2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid
CID 166142768

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrososulfanylpropanoylamino)acetic acid?
The IUPAC name of 2-(2-nitrososulfanylpropanoylamino)acetic acid (CID 100944735) is 2-(2-nitrososulfanylpropanoylamino)acetic acid.
What is the SMILES notation for 2-(2-nitrososulfanylpropanoylamino)acetic acid?
The canonical SMILES for 2-(2-nitrososulfanylpropanoylamino)acetic acid is CC(S[15N]=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-(2-nitrososulfanylpropanoylamino)acetic acid?
The InChIKey is GKNGRGKVTQTYRI-CDYZYAPPSA-N. The full InChI is InChI=1S/C5H8N2O4S/c1-3(12-7-11)5(10)6-2-4(8)9/h3H,2H2,1H3,(H,6,10)(H,8,9)/i7+1.
What are the key properties of 2-(2-nitrososulfanylpropanoylamino)acetic acid?
2-(2-nitrososulfanylpropanoylamino)acetic acid has a molecular weight of 193.19 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrososulfanylpropanoylamino)acetic acid is sourced from PubChem (CID 100944735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).