(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid

C12H17NO5S — CID 30046268

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
SMILESCCCS(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-2-7-19(17,18)13-11(12(15)16)8-9-3-5-10(14)6-4-9/h3-6,11,13-14H,2,7-8H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyDXOOGCYGMGTDDH-NSHDSACASA-N
MW287.34 g/mol
LogP0.72
Rot. Bonds7

About (2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid (PubChem CID 30046268) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
PubChem CID30046268
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
SMILESCCCS(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H17NO5S/c1-2-7-19(17,18)13-11(12(15)16)8-9-3-5-10(14)6-4-9/h3-6,11,13-14H,2,7-8H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyDXOOGCYGMGTDDH-NSHDSACASA-N
XLogP0.72
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]propanoic acid
CID 104904509
butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid
CID 174298948
(2S)-3-(4-hydroxyphenyl)-2-(propan-2-ylsulfonylamino)propanoic acid
CID 61144542
(2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid
CID 104929109
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid
CID 167978342
2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid
CID 138111077
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
CID 61069877
2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 63246185
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid (CID 30046268) is (2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid is CCCS(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid?
The InChIKey is DXOOGCYGMGTDDH-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO5S/c1-2-7-19(17,18)13-11(12(15)16)8-9-3-5-10(14)6-4-9/h3-6,11,13-14H,2,7-8H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid is sourced from PubChem (CID 30046268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).