1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid

C5H12N2O5S — CID 19375335

IUPAC1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid
SMILESCC(N(CCO)C(N)=O)S(=O)(=O)O
InChIInChI=1S/C5H12N2O5S/c1-4(13(10,11)12)7(2-3-8)5(6)9/h4,8H,2-3H2,1H3,(H2,6,9)(H,10,11,12)
InChIKeyRGZQESNOYLULLG-UHFFFAOYSA-N
MW212.23 g/mol
LogP-1.41
Rot. Bonds4

About 1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid

1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid (PubChem CID 19375335) has the molecular formula C5H12N2O5S and a molecular weight of 212.23 g/mol. Its IUPAC name is 1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid
PubChem CID19375335
Molecular FormulaC5H12N2O5S
Molecular Weight212.23 g/mol
Exact Mass212.05
IUPAC Name1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid
SMILESCC(N(CCO)C(N)=O)S(=O)(=O)O
InChIInChI=1S/C5H12N2O5S/c1-4(13(10,11)12)7(2-3-8)5(6)9/h4,8H,2-3H2,1H3,(H2,6,9)(H,10,11,12)
InChIKeyRGZQESNOYLULLG-UHFFFAOYSA-N
XLogP-1.41
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxypropyl)-1-propan-2-ylurea
CID 61040269
1-(difluoromethyl)-1-(2-hydroxyethyl)urea
CID 87441011
2-(carbamoylamino)-N-(2-hydroxyethyl)-N-propan-2-ylpropanamide
CID 43573322
(1R)-1-[[(1R)-1-sulfoethyl]-[(1S)-1-sulfoethyl]amino]ethanesulfonic acid
CID 92855665
2-amino-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylpentanamide
CID 43579455
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 54994879
2-[2-hydroxyethyl(methyl)amino]ethanol;sulfamic acid
CID 174686265
2-[bis(2-hydroxyethyl)amino]ethyl 2-bromopropanoate
CID 162508602
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 77000859
1-hydroxy-3-[propan-2-yl(sulfamoyl)amino]propane
CID 112689196
N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylpropanamide
CID 61040005
hydroxy-[2-hydroxyethyl-[3-(hydroxymethyl)-5-methylhexan-3-yl]amino]methanesulfonic acid
CID 170174267

Frequently Asked Questions

What is the IUPAC name of 1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid?
The IUPAC name of 1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid (CID 19375335) is 1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid?
The canonical SMILES for 1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid is CC(N(CCO)C(N)=O)S(=O)(=O)O.
What is the InChIKey of 1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid?
The InChIKey is RGZQESNOYLULLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O5S/c1-4(13(10,11)12)7(2-3-8)5(6)9/h4,8H,2-3H2,1H3,(H2,6,9)(H,10,11,12).
What are the key properties of 1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid?
1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid has a molecular weight of 212.23 g/mol, XLogP of -1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carbamoyl(2-hydroxyethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 19375335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).