2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid

C12H18N2O4S — CID 70070880

IUPAC2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid
SMILESCCCc1ccc(S(=O)(=O)C(N)C(N)C(=O)O)cc1
InChIInChI=1S/C12H18N2O4S/c1-2-3-8-4-6-9(7-5-8)19(17,18)11(14)10(13)12(15)16/h4-7,10-11H,2-3,13-14H2,1H3,(H,15,16)
InChIKeyBDBMWUTUXPIADW-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.11
Rot. Bonds6

About 2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid

2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid (PubChem CID 70070880) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid
PubChem CID70070880
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid
SMILESCCCc1ccc(S(=O)(=O)C(N)C(N)C(=O)O)cc1
InChIInChI=1S/C12H18N2O4S/c1-2-3-8-4-6-9(7-5-8)19(17,18)11(14)10(13)12(15)16/h4-7,10-11H,2-3,13-14H2,1H3,(H,15,16)
InChIKeyBDBMWUTUXPIADW-UHFFFAOYSA-N
XLogP0.11
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid?
The IUPAC name of 2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid (CID 70070880) is 2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid.
What is the SMILES notation for 2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid?
The canonical SMILES for 2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid is CCCc1ccc(S(=O)(=O)C(N)C(N)C(=O)O)cc1.
What is the InChIKey of 2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid?
The InChIKey is BDBMWUTUXPIADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-3-8-4-6-9(7-5-8)19(17,18)11(14)10(13)12(15)16/h4-7,10-11H,2-3,13-14H2,1H3,(H,15,16).
What are the key properties of 2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid?
2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-3-(4-propylphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 70070880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).