(2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid

C10H13NO4S — CID 44576584

IUPAC(2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid
SMILESCS(=O)c1cccc(N[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C10H13NO4S/c1-16(15)8-4-2-3-7(5-8)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-,16?/m0/s1
InChIKeyVDJUGFUIQHVTGD-XUOZKRPMSA-N
MW243.28 g/mol
LogP0.28
Rot. Bonds5

About (2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid

(2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid (PubChem CID 44576584) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid
PubChem CID44576584
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name(2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid
SMILESCS(=O)c1cccc(N[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C10H13NO4S/c1-16(15)8-4-2-3-7(5-8)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-,16?/m0/s1
InChIKeyVDJUGFUIQHVTGD-XUOZKRPMSA-N
XLogP0.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.28
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-(3-methylsulfinylanilino)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid (CID 44576584) is (2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid is CS(=O)c1cccc(N[C@@H](CO)C(=O)O)c1.
What is the InChIKey of (2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid?
The InChIKey is VDJUGFUIQHVTGD-XUOZKRPMSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-16(15)8-4-2-3-7(5-8)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-,16?/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid?
(2S)-3-hydroxy-2-(3-methylsulfinylanilino)propanoic acid has a molecular weight of 243.28 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-(3-methylsulfinylanilino)propanoic acid is sourced from PubChem (CID 44576584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).