(2S)-2-(N-methylsulfonylanilino)propanoic acid

C10H13NO4S — CID 40554647

IUPAC(2S)-2-(N-methylsulfonylanilino)propanoic acid
SMILESC[C@@H](C(=O)O)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyRIWCJTAAIOCFTR-QMMMGPOBSA-N
MW243.28 g/mol
LogP0.93
Rot. Bonds4

About (2S)-2-(N-methylsulfonylanilino)propanoic acid

(2S)-2-(N-methylsulfonylanilino)propanoic acid (PubChem CID 40554647) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is (2S)-2-(N-methylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(N-methylsulfonylanilino)propanoic acid
PubChem CID40554647
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name(2S)-2-(N-methylsulfonylanilino)propanoic acid
SMILESC[C@@H](C(=O)O)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyRIWCJTAAIOCFTR-QMMMGPOBSA-N
XLogP0.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-methylsulfonylanilino)propanoic acid?
The IUPAC name of (2S)-2-(N-methylsulfonylanilino)propanoic acid (CID 40554647) is (2S)-2-(N-methylsulfonylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(N-methylsulfonylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(N-methylsulfonylanilino)propanoic acid is C[C@@H](C(=O)O)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(N-methylsulfonylanilino)propanoic acid?
The InChIKey is RIWCJTAAIOCFTR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-(N-methylsulfonylanilino)propanoic acid?
(2S)-2-(N-methylsulfonylanilino)propanoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-methylsulfonylanilino)propanoic acid is sourced from PubChem (CID 40554647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).