(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate

C11H15NO3S — CID 7009562

IUPAC(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
SMILESCOc1ccc(CSC[C@H]([NH3+])C(=O)[O-])cc1
InChIInChI=1S/C11H15NO3S/c1-15-9-4-2-8(3-5-9)6-16-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyPQPZSPJVMUCVAQ-JTQLQIEISA-N
MW241.31 g/mol
LogP-0.71
Rot. Bonds6

About (2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate

(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate (PubChem CID 7009562) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
PubChem CID7009562
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
SMILESCOc1ccc(CSC[C@H]([NH3+])C(=O)[O-])cc1
InChIInChI=1S/C11H15NO3S/c1-15-9-4-2-8(3-5-9)6-16-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyPQPZSPJVMUCVAQ-JTQLQIEISA-N
XLogP-0.71
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6992554
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate
CID 59543105
3-[(4-methoxyphenyl)methylsulfanyl]-N-[3-[(4-methoxyphenyl)methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 155388326
2-[(4-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 53279533
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484
2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 53279539
tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
3-hydroxy-1-(1H-imidazol-2-yl)-4-[(4-methoxyphenyl)methylsulfanyl]butan-1-one
CID 139804313

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The IUPAC name of (2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate (CID 7009562) is (2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate is COc1ccc(CSC[C@H]([NH3+])C(=O)[O-])cc1.
What is the InChIKey of (2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The InChIKey is PQPZSPJVMUCVAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO3S/c1-15-9-4-2-8(3-5-9)6-16-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate has a molecular weight of 241.31 g/mol, XLogP of -0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 7009562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).