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

C12H17ClN2O6S — CID 53379289

IUPAC3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCC(C)[C@H](N)COC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H17ClN2O6S/c1-6(2)8(14)5-21-12(17)15-9-3-7(13)4-10(11(9)16)22(18,19)20/h3-4,6,8,16H,5,14H2,1-2H3,(H,15,17)(H,18,19,20)/t8-/m1/s1
InChIKeyFRBURUWMSQAXEN-MRVPVSSYSA-N
MW352.80 g/mol
LogP1.82
Rot. Bonds5

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

3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 53379289) has the molecular formula C12H17ClN2O6S and a molecular weight of 352.80 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID53379289
Molecular FormulaC12H17ClN2O6S
Molecular Weight352.80 g/mol
Exact Mass352.05
IUPAC Name3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCC(C)[C@H](N)COC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H17ClN2O6S/c1-6(2)8(14)5-21-12(17)15-9-3-7(13)4-10(11(9)16)22(18,19)20/h3-4,6,8,16H,5,14H2,1-2H3,(H,15,17)(H,18,19,20)/t8-/m1/s1
InChIKeyFRBURUWMSQAXEN-MRVPVSSYSA-N
XLogP1.82
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 51.82
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-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 53379289) is 3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid is CC(C)[C@H](N)COC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is FRBURUWMSQAXEN-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17ClN2O6S/c1-6(2)8(14)5-21-12(17)15-9-3-7(13)4-10(11(9)16)22(18,19)20/h3-4,6,8,16H,5,14H2,1-2H3,(H,15,17)(H,18,19,20)/t8-/m1/s1.
What are the key properties of 3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 352.80 g/mol, XLogP of 1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-methylbutoxy]carbonylamino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 53379289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).