(2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid

C13H19NO6S — CID 104935849

IUPAC(2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
SMILESCC(C)COc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C13H19NO6S/c1-9(2)8-20-10-3-5-11(6-4-10)21(18,19)14-7-12(15)13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyWWFXQJGFZSQODX-LBPRGKRZSA-N
MW317.36 g/mol
LogP0.45
Rot. Bonds8

About (2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid

(2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid (PubChem CID 104935849) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
PubChem CID104935849
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name(2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
SMILESCC(C)COc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C13H19NO6S/c1-9(2)8-20-10-3-5-11(6-4-10)21(18,19)14-7-12(15)13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyWWFXQJGFZSQODX-LBPRGKRZSA-N
XLogP0.45
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-3-hydroxybutyl)-4-(2-methylpropoxy)benzenesulfonamide
CID 64541271
N-(3-hydroxybutyl)-4-(2-methylpropoxy)benzenesulfonamide
CID 64913130
(2S)-3-hydroxy-2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
CID 61143433
3-[(4-bromophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168161
N-benzyl-4-(2-methylpropoxy)benzenesulfonamide
CID 826388
ethyl 2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]acetate
CID 60817579
2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 65220960
N-[2-(ethylamino)ethyl]-4-(2-methylpropoxy)benzenesulfonamide
CID 62663335
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 54144139
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
4-(2-methylpropoxy)-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715981
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]benzenesulfonamide
CID 6930429

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid (CID 104935849) is (2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid is CC(C)COc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid?
The InChIKey is WWFXQJGFZSQODX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-9(2)8-20-10-3-5-11(6-4-10)21(18,19)14-7-12(15)13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid?
(2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 104935849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).