(2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C10H13NO5S — CID 774825

IUPAC(2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C10H13NO5S/c1-7-2-4-8(5-3-7)17(15,16)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeySBKRCXFSPMKXAU-VIFPVBQESA-N
MW259.28 g/mol
LogP-0.28
Rot. Bonds5

About (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid

(2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 774825) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID774825
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name(2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C10H13NO5S/c1-7-2-4-8(5-3-7)17(15,16)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeySBKRCXFSPMKXAU-VIFPVBQESA-N
XLogP-0.28
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 774825) is (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)O)cc1.
What is the InChIKey of (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is SBKRCXFSPMKXAU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO5S/c1-7-2-4-8(5-3-7)17(15,16)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
(2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 259.28 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 774825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).