(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid

C17H19NO5S — CID 167978342

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid
SMILESCc1cccc(CS(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c1
InChIInChI=1S/C17H19NO5S/c1-12-3-2-4-14(9-12)11-24(22,23)18-16(17(20)21)10-13-5-7-15(19)8-6-13/h2-9,16,18-19H,10-11H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyOABMECDZYRLBRN-INIZCTEOSA-N
MW349.41 g/mol
LogP1.82
Rot. Bonds7

About (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid (PubChem CID 167978342) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid
PubChem CID167978342
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid
SMILESCc1cccc(CS(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c1
InChIInChI=1S/C17H19NO5S/c1-12-3-2-4-14(9-12)11-24(22,23)18-16(17(20)21)10-13-5-7-15(19)8-6-13/h2-9,16,18-19H,10-11H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyOABMECDZYRLBRN-INIZCTEOSA-N
XLogP1.82
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 30046268
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CID 104904509
(2S)-3-(4-hydroxyphenyl)-2-(propan-2-ylsulfonylamino)propanoic acid
CID 61144542
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid
CID 135183756
(2S)-2-(benzylsulfonylamino)-3-phenylpropanoic acid;1,3-dichloropropan-2-one
CID 159933246
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 69341011
(2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid
CID 104929109
N-(2,4-dimethylpentan-3-yl)-1-(3-methylphenyl)methanesulfonamide
CID 27210808
butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid
CID 174298948
1-(3-methylphenyl)-N-[(1S)-1-phenylethyl]methanesulfonamide
CID 27210154
2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 77250264
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61457000

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid (CID 167978342) is (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid is Cc1cccc(CS(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid?
The InChIKey is OABMECDZYRLBRN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-12-3-2-4-14(9-12)11-24(22,23)18-16(17(20)21)10-13-5-7-15(19)8-6-13/h2-9,16,18-19H,10-11H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methylsulfonylamino]propanoic acid has a molecular weight of 349.41 g/mol, XLogP of 1.82, 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-[(3-methylphenyl)methylsulfonylamino]propanoic acid is sourced from PubChem (CID 167978342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).