3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid

C10H13NO5S — CID 117401487

IUPAC3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1c(O)cccc1C(CN)C(=O)O
InChIInChI=1S/C10H13NO5S/c1-17(15,16)9-6(3-2-4-8(9)12)7(5-11)10(13)14/h2-4,7,12H,5,11H2,1H3,(H,13,14)
InChIKeyVYZWIWHUFVYMKM-UHFFFAOYSA-N
MW259.28 g/mol
LogP-0.08
Rot. Bonds4

About 3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid

3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid (PubChem CID 117401487) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid
PubChem CID117401487
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1c(O)cccc1C(CN)C(=O)O
InChIInChI=1S/C10H13NO5S/c1-17(15,16)9-6(3-2-4-8(9)12)7(5-11)10(13)14/h2-4,7,12H,5,11H2,1H3,(H,13,14)
InChIKeyVYZWIWHUFVYMKM-UHFFFAOYSA-N
XLogP-0.08
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834
3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid
CID 117319647
3-amino-2-(2-pentan-3-ylphenyl)propanoic acid
CID 115006048
3-(3-hydroxy-2-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399283
3-amino-2-[2-hydroxy-3-(methoxymethyl)phenyl]propanoic acid
CID 117323019
3-amino-2-[3-chloro-2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 117403448
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
CID 117364253
3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 82392056
3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)propanoic acid
CID 117376381
3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid
CID 117116183
3-amino-2-[2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117326599

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid (CID 117401487) is 3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1c(O)cccc1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid?
The InChIKey is VYZWIWHUFVYMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-17(15,16)9-6(3-2-4-8(9)12)7(5-11)10(13)14/h2-4,7,12H,5,11H2,1H3,(H,13,14).
What are the key properties of 3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid?
3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid has a molecular weight of 259.28 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117401487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).