[3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium

C5H13N2O5S+ — CID 161312374

IUPAC[3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium
SMILESNC(=O)CNCC(O)CS(=O)(=O)[OH2+]
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)/p+1
InChIKeyVJBFQTTWFBCMEQ-UHFFFAOYSA-O
MW213.23 g/mol
LogP-3.52
Rot. Bonds6

About [3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium

[3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium (PubChem CID 161312374) has the molecular formula C5H13N2O5S+ and a molecular weight of 213.23 g/mol. Its IUPAC name is [3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium.

Molecular Properties

Compound Name[3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium
PubChem CID161312374
Molecular FormulaC5H13N2O5S+
Molecular Weight213.23 g/mol
Exact Mass213.05
IUPAC Name[3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium
SMILESNC(=O)CNCC(O)CS(=O)(=O)[OH2+]
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)/p+1
InChIKeyVJBFQTTWFBCMEQ-UHFFFAOYSA-O
XLogP-3.52
TPSA132.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-3.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 161312373
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
1-(2-methylpropylamino)-3-methylsulfonylpropan-2-ol
CID 115476733
2-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 60900367
N-(2-hydroxy-3-methylsulfonylpropyl)acetamide
CID 165449735
1-(2-chloroethylsulfonyl)-3-[[3-(2-chloroethylsulfonyl)-2-hydroxypropyl]amino]propan-2-ol
CID 19883903
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]acetamide
CID 60900938
2-[(2-amino-2-oxoethyl)amino]acetic acid
CID 87871803
2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]acetamide
CID 60902288
2-amino-3-(2,3-dihydroxypropylamino)propanamide
CID 103256231
2-amino-3-[(2-hydroxy-3-methoxypropyl)amino]propanamide
CID 103253317

Frequently Asked Questions

What is the IUPAC name of [3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium?
The IUPAC name of [3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium (CID 161312374) is [3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium.
What is the SMILES notation for [3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium?
The canonical SMILES for [3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium is NC(=O)CNCC(O)CS(=O)(=O)[OH2+].
What is the InChIKey of [3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium?
The InChIKey is VJBFQTTWFBCMEQ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium?
[3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium has a molecular weight of 213.23 g/mol, XLogP of -3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropyl]sulfonyloxidanium is sourced from PubChem (CID 161312374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).