3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid

C10H21N3O5S2 — CID 54317523

IUPAC3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid
SMILESCC(=O)NCCNC(=O)C(N)CSCCCS(=O)(=O)O
InChIInChI=1S/C10H21N3O5S2/c1-8(14)12-3-4-13-10(15)9(11)7-19-5-2-6-20(16,17)18/h9H,2-7,11H2,1H3,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeySPGWHQHJXOVHAF-UHFFFAOYSA-N
MW327.43 g/mol
LogP-1.42
Rot. Bonds10

About 3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid

3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid (PubChem CID 54317523) has the molecular formula C10H21N3O5S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid
PubChem CID54317523
Molecular FormulaC10H21N3O5S2
Molecular Weight327.43 g/mol
Exact Mass327.09
IUPAC Name3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid
SMILESCC(=O)NCCNC(=O)C(N)CSCCCS(=O)(=O)O
InChIInChI=1S/C10H21N3O5S2/c1-8(14)12-3-4-13-10(15)9(11)7-19-5-2-6-20(16,17)18/h9H,2-7,11H2,1H3,(H,12,14)(H,13,15)(H,16,17,18)
InChIKeySPGWHQHJXOVHAF-UHFFFAOYSA-N
XLogP-1.42
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Aminopropanoylamino)ethanesulfonic acid
CID 9899097
S-[2-[[(2R)-2-acetamido-3-acetylsulfanyl-propanoyl]amino]ethyl] ethanethioate
CID 516558
Alanyl-taurine
CID 15929422
Cysteinyl taurine
CID 53906925
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-2-(ethylamino)acetamide
CID 3682000
2-((2-Amino-4-(methylthio)butanoyl)amino)ethanesulfonic acid
CID 355554
N,N'-bis(1,1-dioxidotetrahydrothiophen-3-yl)ethanediamide
CID 3152339
2-ethenylsulfonyl-N-[2-[(2-ethenylsulfonylacetyl)amino]propyl]acetamide
CID 10290919
2-(2-Aminobutanoylamino)ethanesulfonic acid
CID 13932399
2-(2,2-Diaminopropanoylamino)ethanesulfonic acid
CID 19365654
6-(Methylamino)-1,1-dioxo-4-propyl-1,4-thiazepan-5-one
CID 20590160
4-[2-(Dimethylamino)ethyl]-6-(methylamino)-1,1-dioxo-1,4-thiazepan-5-one
CID 22984980

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid?
The IUPAC name of 3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid (CID 54317523) is 3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid is CC(=O)NCCNC(=O)C(N)CSCCCS(=O)(=O)O.
What is the InChIKey of 3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid?
The InChIKey is SPGWHQHJXOVHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O5S2/c1-8(14)12-3-4-13-10(15)9(11)7-19-5-2-6-20(16,17)18/h9H,2-7,11H2,1H3,(H,12,14)(H,13,15)(H,16,17,18).
What are the key properties of 3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid?
3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid has a molecular weight of 327.43 g/mol, XLogP of -1.42, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-acetamidoethylamino)-2-amino-3-oxopropyl]sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 54317523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).