(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid

C11H15NO5S — CID 155323105

IUPAC(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cccc(C[C@H](NCO)C(=O)O)c1
InChIInChI=1S/C11H15NO5S/c1-18(16,17)9-4-2-3-8(5-9)6-10(11(14)15)12-7-13/h2-5,10,12-13H,6-7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyGYAYDJSYYSDKMT-JTQLQIEISA-N
MW273.31 g/mol
LogP-0.37
Rot. Bonds6

About (2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 155323105) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is (2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID155323105
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cccc(C[C@H](NCO)C(=O)O)c1
InChIInChI=1S/C11H15NO5S/c1-18(16,17)9-4-2-3-8(5-9)6-10(11(14)15)12-7-13/h2-5,10,12-13H,6-7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyGYAYDJSYYSDKMT-JTQLQIEISA-N
XLogP-0.37
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 89402333
benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 123252120
(2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 129141679
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 171702916
1-(3-methylsulfonylphenyl)-2-phenylethanol
CID 114976498
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
2-(3-methylsulfonylphenyl)ethanol
CID 68870168
acetic acid;(3-methylsulfonylphenyl)methanamine
CID 86081139
(3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate
CID 174937203
(2S)-2-[[4-[1-[1-benzofuran-6-yl(methyl)phosphoryl]ethyl]-2,6-dichlorophenyl]methylamino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146501644
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol
CID 83926423

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid (CID 155323105) is (2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(C[C@H](NCO)C(=O)O)c1.
What is the InChIKey of (2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is GYAYDJSYYSDKMT-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO5S/c1-18(16,17)9-4-2-3-8(5-9)6-10(11(14)15)12-7-13/h2-5,10,12-13H,6-7H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid?
(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 273.31 g/mol, XLogP of -0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 155323105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).