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

C10H13NO4S — CID 737622

IUPAC(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyLQXKHFZRJYXXFA-QMMMGPOBSA-N
MW243.28 g/mol
LogP0.75
Rot. Bonds4

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

(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 737622) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID737622
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyLQXKHFZRJYXXFA-QMMMGPOBSA-N
XLogP0.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 737622) is (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is LQXKHFZRJYXXFA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 737622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).