2-aminoethylsulfonyl 2,2-diaminopropanoate

C5H13N3O4S — CID 87807232

IUPAC2-aminoethylsulfonyl 2,2-diaminopropanoate
SMILESCC(N)(N)C(=O)OS(=O)(=O)CCN
InChIInChI=1S/C5H13N3O4S/c1-5(7,8)4(9)12-13(10,11)3-2-6/h2-3,6-8H2,1H3
InChIKeyXHJQIBYEJYKYSO-UHFFFAOYSA-N
MW211.24 g/mol
LogP-2.55
Rot. Bonds4

About 2-aminoethylsulfonyl 2,2-diaminopropanoate

2-aminoethylsulfonyl 2,2-diaminopropanoate (PubChem CID 87807232) has the molecular formula C5H13N3O4S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-aminoethylsulfonyl 2,2-diaminopropanoate.

Molecular Properties

Compound Name2-aminoethylsulfonyl 2,2-diaminopropanoate
PubChem CID87807232
Molecular FormulaC5H13N3O4S
Molecular Weight211.24 g/mol
Exact Mass211.06
IUPAC Name2-aminoethylsulfonyl 2,2-diaminopropanoate
SMILESCC(N)(N)C(=O)OS(=O)(=O)CCN
InChIInChI=1S/C5H13N3O4S/c1-5(7,8)4(9)12-13(10,11)3-2-6/h2-3,6-8H2,1H3
InChIKeyXHJQIBYEJYKYSO-UHFFFAOYSA-N
XLogP-2.55
TPSA138.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-2.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium 2-aminoethylsulfonyl carbonate
CID 174662764
2-aminoethylsulfonyl 2-propylpentanoate
CID 91070994
hydroxymethyl 2-aminoethanesulfonate
CID 54486591
propyl 2-aminoethanesulfonate
CID 54028272
2-aminoethylsulfonyl 2-methyldodecanoate
CID 175407846
2-(2-aminoethylsulfonyl)-2-methylpropanoic acid
CID 82180040
sodium;hydride;2-hydroxypropyl 2-aminoethanesulfonate
CID 175347069
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
3-aminopropylsulfonyl 2-hydroxypropanoate;ethane-1,2-diamine
CID 175285928
nitro 2-aminoethanesulfonate
CID 87409443
2-aminoethylsulfonyl pentacosa-10,12-diynoate
CID 54401248
N-[2-(2-aminoethylsulfonyl)ethyl]-3,3-dimethylbutanamide
CID 168740666

Frequently Asked Questions

What is the IUPAC name of 2-aminoethylsulfonyl 2,2-diaminopropanoate?
The IUPAC name of 2-aminoethylsulfonyl 2,2-diaminopropanoate (CID 87807232) is 2-aminoethylsulfonyl 2,2-diaminopropanoate.
What is the SMILES notation for 2-aminoethylsulfonyl 2,2-diaminopropanoate?
The canonical SMILES for 2-aminoethylsulfonyl 2,2-diaminopropanoate is CC(N)(N)C(=O)OS(=O)(=O)CCN.
What is the InChIKey of 2-aminoethylsulfonyl 2,2-diaminopropanoate?
The InChIKey is XHJQIBYEJYKYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O4S/c1-5(7,8)4(9)12-13(10,11)3-2-6/h2-3,6-8H2,1H3.
What are the key properties of 2-aminoethylsulfonyl 2,2-diaminopropanoate?
2-aminoethylsulfonyl 2,2-diaminopropanoate has a molecular weight of 211.24 g/mol, XLogP of -2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylsulfonyl 2,2-diaminopropanoate is sourced from PubChem (CID 87807232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).