(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid

C12H15NO7S — CID 15859153

IUPAC(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O)c(OS(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C12H15NO7S/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)20-21(2,18)19/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKeyRUNZXXKZEUMENP-VIFPVBQESA-N
MW317.32 g/mol
LogP-0.14
Rot. Bonds6

About (2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid

(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid (PubChem CID 15859153) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid
PubChem CID15859153
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O)c(OS(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C12H15NO7S/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)20-21(2,18)19/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKeyRUNZXXKZEUMENP-VIFPVBQESA-N
XLogP-0.14
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid
CID 11123649
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 54204153
2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 19706524
(2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 25158449
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid (CID 15859153) is (2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid is CC(=O)N[C@@H](Cc1ccc(O)c(OS(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid?
The InChIKey is RUNZXXKZEUMENP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO7S/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)20-21(2,18)19/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid?
(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid has a molecular weight of 317.32 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid is sourced from PubChem (CID 15859153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).