3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid

C10H13ClN2O6S — CID 53379288

IUPAC3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESC[C@H](N)COC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C10H13ClN2O6S/c1-5(12)4-19-10(15)13-7-2-6(11)3-8(9(7)14)20(16,17)18/h2-3,5,14H,4,12H2,1H3,(H,13,15)(H,16,17,18)/t5-/m0/s1
InChIKeyGXWHFICRHIARFC-YFKPBYRVSA-N
MW324.74 g/mol
LogP1.19
Rot. Bonds4

About 3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid

3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 53379288) has the molecular formula C10H13ClN2O6S and a molecular weight of 324.74 g/mol. Its IUPAC name is 3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID53379288
Molecular FormulaC10H13ClN2O6S
Molecular Weight324.74 g/mol
Exact Mass324.02
IUPAC Name3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESC[C@H](N)COC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C10H13ClN2O6S/c1-5(12)4-19-10(15)13-7-2-6(11)3-8(9(7)14)20(16,17)18/h2-3,5,14H,4,12H2,1H3,(H,13,15)(H,16,17,18)/t5-/m0/s1
InChIKeyGXWHFICRHIARFC-YFKPBYRVSA-N
XLogP1.19
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 53379288) is 3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid is C[C@H](N)COC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is GXWHFICRHIARFC-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H13ClN2O6S/c1-5(12)4-19-10(15)13-7-2-6(11)3-8(9(7)14)20(16,17)18/h2-3,5,14H,4,12H2,1H3,(H,13,15)(H,16,17,18)/t5-/m0/s1.
What are the key properties of 3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 324.74 g/mol, XLogP of 1.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-aminopropoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 53379288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).