2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid

C12H25N3O5S — CID 160735436

IUPAC2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid
SMILESCCCNC(=O)CN(CC(=O)NCCS(=O)(=O)O)C(C)C
InChIInChI=1S/C12H25N3O5S/c1-4-5-13-11(16)8-15(10(2)3)9-12(17)14-6-7-21(18,19)20/h10H,4-9H2,1-3H3,(H,13,16)(H,14,17)(H,18,19,20)
InChIKeyRUWPQTXWTBIVIH-UHFFFAOYSA-N
MW323.42 g/mol
LogP-0.77
Rot. Bonds10

About 2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid

2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid (PubChem CID 160735436) has the molecular formula C12H25N3O5S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid
PubChem CID160735436
Molecular FormulaC12H25N3O5S
Molecular Weight323.42 g/mol
Exact Mass323.15
IUPAC Name2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid
SMILESCCCNC(=O)CN(CC(=O)NCCS(=O)(=O)O)C(C)C
InChIInChI=1S/C12H25N3O5S/c1-4-5-13-11(16)8-15(10(2)3)9-12(17)14-6-7-21(18,19)20/h10H,4-9H2,1-3H3,(H,13,16)(H,14,17)(H,18,19,20)
InChIKeyRUWPQTXWTBIVIH-UHFFFAOYSA-N
XLogP-0.77
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid (CID 160735436) is 2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid is CCCNC(=O)CN(CC(=O)NCCS(=O)(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid?
The InChIKey is RUWPQTXWTBIVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O5S/c1-4-5-13-11(16)8-15(10(2)3)9-12(17)14-6-7-21(18,19)20/h10H,4-9H2,1-3H3,(H,13,16)(H,14,17)(H,18,19,20).
What are the key properties of 2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid?
2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid has a molecular weight of 323.42 g/mol, XLogP of -0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-oxo-2-(propylamino)ethyl]-propan-2-ylamino]acetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 160735436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).