2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate

C6H11N2O5S2- — CID 162412816

IUPAC2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate
SMILESNCC(=O)NCC(=O)SCCS(=O)(=O)[O-]
InChIInChI=1S/C6H12N2O5S2/c7-3-5(9)8-4-6(10)14-1-2-15(11,12)13/h1-4,7H2,(H,8,9)(H,11,12,13)/p-1
InChIKeyHIPXTKPKLQLXPD-UHFFFAOYSA-M
MW255.30 g/mol
LogP-2.13
Rot. Bonds6

About 2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate

2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate (PubChem CID 162412816) has the molecular formula C6H11N2O5S2- and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate.

Molecular Properties

Compound Name2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate
PubChem CID162412816
Molecular FormulaC6H11N2O5S2-
Molecular Weight255.30 g/mol
Exact Mass255.01
IUPAC Name2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate
SMILESNCC(=O)NCC(=O)SCCS(=O)(=O)[O-]
InChIInChI=1S/C6H12N2O5S2/c7-3-5(9)8-4-6(10)14-1-2-15(11,12)13/h1-4,7H2,(H,8,9)(H,11,12,13)/p-1
InChIKeyHIPXTKPKLQLXPD-UHFFFAOYSA-M
XLogP-2.13
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-2.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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CID 551576
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CID 23422981
2-(Glycylamino)ethane-1-sulfonic acid
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N-(2-tert-butylsulfonylethyl)-2-(diethylamino)acetamide
CID 56789563
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CID 61492477
N-(2-methylsulfonylethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78942337
N-(2-ethylsulfonylethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 113235215
2-(2-ethylsulfonylethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 114110989
1-(2-Methylsulfonylethyl)piperazin-2-one
CID 18536133
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methylacetamide
CID 20806664
2-sulfonyl-N-[2-[(2-sulfonylacetyl)amino]ethyl]acetamide
CID 21835265

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate?
The IUPAC name of 2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate (CID 162412816) is 2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate.
What is the SMILES notation for 2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate?
The canonical SMILES for 2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate is NCC(=O)NCC(=O)SCCS(=O)(=O)[O-].
What is the InChIKey of 2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate?
The InChIKey is HIPXTKPKLQLXPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12N2O5S2/c7-3-5(9)8-4-6(10)14-1-2-15(11,12)13/h1-4,7H2,(H,8,9)(H,11,12,13)/p-1.
What are the key properties of 2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate?
2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate has a molecular weight of 255.30 g/mol, XLogP of -2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-aminoacetyl)amino]acetyl]sulfanylethanesulfonate is sourced from PubChem (CID 162412816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).