3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid

C5H12N2O5S — CID 161312373

IUPAC3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid
SMILESNC(=O)CNCC(O)CS(=O)(=O)O
InChIInChI=1S/C5H12N2O5S/c6-5(9)2-7-1-4(8)3-13(10,11)12/h4,7-8H,1-3H2,(H2,6,9)(H,10,11,12)
InChIKeyVJBFQTTWFBCMEQ-UHFFFAOYSA-N
MW212.23 g/mol
LogP-2.69
Rot. Bonds6

About 3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid

3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid (PubChem CID 161312373) has the molecular formula C5H12N2O5S and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid
PubChem CID161312373
Molecular FormulaC5H12N2O5S
Molecular Weight212.23 g/mol
Exact Mass212.05
IUPAC Name3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid
SMILESNC(=O)CNCC(O)CS(=O)(=O)O
InChIInChI=1S/C5H12N2O5S/c6-5(9)2-7-1-4(8)3-13(10,11)12/h4,7-8H,1-3H2,(H2,6,9)(H,10,11,12)
InChIKeyVJBFQTTWFBCMEQ-UHFFFAOYSA-N
XLogP-2.69
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 5-2.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium
CID 161312374
2-hydroxy-3-(3-sulfopropylamino)propane-1-sulfonic acid
CID 88932687
1-[(1-acetamido-2-sulfoethyl)amino]-2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid
CID 87196616
2-methylpropyl 4-[(2-amino-2-oxoethyl)amino]-3-hydroxybutanoate
CID 21279281
(2R)-3-amino-2-hydroxypropane-1-sulfonic acid
CID 154444546
2-[(3-hydroxy-4-sulfobutyl)amino]acetic acid
CID 130427043
1-(2-methylpropylamino)-3-methylsulfonylpropan-2-ol
CID 115476733
3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid
CID 87622109
2-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 60900367
(2S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
CID 7004980
sodium;3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid;hydride
CID 173040678
2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid
CID 88585219

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid (CID 161312373) is 3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid is NC(=O)CNCC(O)CS(=O)(=O)O.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid?
The InChIKey is VJBFQTTWFBCMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O5S/c6-5(9)2-7-1-4(8)3-13(10,11)12/h4,7-8H,1-3H2,(H2,6,9)(H,10,11,12).
What are the key properties of 3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid?
3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid has a molecular weight of 212.23 g/mol, XLogP of -2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 161312373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).