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

C10H14N2O4S — CID 21471730

IUPAC2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid
SMILESCc1ccc(S(=O)(=O)C(N)(CN)C(=O)O)cc1
InChIInChI=1S/C10H14N2O4S/c1-7-2-4-8(5-3-7)17(15,16)10(12,6-11)9(13)14/h2-5H,6,11-12H2,1H3,(H,13,14)
InChIKeyOTSNXIRABSZSNF-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.53
Rot. Bonds4

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

2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid (PubChem CID 21471730) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid
PubChem CID21471730
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid
SMILESCc1ccc(S(=O)(=O)C(N)(CN)C(=O)O)cc1
InChIInChI=1S/C10H14N2O4S/c1-7-2-4-8(5-3-7)17(15,16)10(12,6-11)9(13)14/h2-5H,6,11-12H2,1H3,(H,13,14)
InChIKeyOTSNXIRABSZSNF-UHFFFAOYSA-N
XLogP-0.53
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid?
The IUPAC name of 2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid (CID 21471730) is 2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid.
What is the SMILES notation for 2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid?
The canonical SMILES for 2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid is Cc1ccc(S(=O)(=O)C(N)(CN)C(=O)O)cc1.
What is the InChIKey of 2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid?
The InChIKey is OTSNXIRABSZSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-7-2-4-8(5-3-7)17(15,16)10(12,6-11)9(13)14/h2-5H,6,11-12H2,1H3,(H,13,14).
What are the key properties of 2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid?
2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid has a molecular weight of 258.30 g/mol, XLogP of -0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-2-(4-methylphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 21471730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).