(2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid

C10H13NO3S — CID 44576595

IUPAC(2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid
SMILESCSc1cccc(N[C@H](CO)C(=O)O)c1
InChIInChI=1S/C10H13NO3S/c1-15-8-4-2-3-7(5-8)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyVCNWORBVRAPHAW-SECBINFHSA-N
MW227.28 g/mol
LogP1.27
Rot. Bonds5

About (2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid

(2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid (PubChem CID 44576595) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid
PubChem CID44576595
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid
SMILESCSc1cccc(N[C@H](CO)C(=O)O)c1
InChIInChI=1S/C10H13NO3S/c1-15-8-4-2-3-7(5-8)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m1/s1
InChIKeyVCNWORBVRAPHAW-SECBINFHSA-N
XLogP1.27
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid (CID 44576595) is (2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid is CSc1cccc(N[C@H](CO)C(=O)O)c1.
What is the InChIKey of (2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid?
The InChIKey is VCNWORBVRAPHAW-SECBINFHSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-15-8-4-2-3-7(5-8)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid?
(2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-(3-methylsulfanylanilino)propanoic acid is sourced from PubChem (CID 44576595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).