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

C12H17NO3S — CID 14390800

IUPACmethyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](N)CSCc1ccc(OC)cc1
InChIInChI=1S/C12H17NO3S/c1-15-10-5-3-9(4-6-10)7-17-8-11(13)12(14)16-2/h3-6,11H,7-8,13H2,1-2H3/t11-/m0/s1
InChIKeyWBMKFAZWUVPTFD-NSHDSACASA-N
MW255.34 g/mol
LogP1.43
Rot. Bonds6

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

methyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate (PubChem CID 14390800) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
PubChem CID14390800
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)[C@@H](N)CSCc1ccc(OC)cc1
InChIInChI=1S/C12H17NO3S/c1-15-10-5-3-9(4-6-10)7-17-8-11(13)12(14)16-2/h3-6,11H,7-8,13H2,1-2H3/t11-/m0/s1
InChIKeyWBMKFAZWUVPTFD-NSHDSACASA-N
XLogP1.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate (CID 14390800) is methyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate is COC(=O)[C@@H](N)CSCc1ccc(OC)cc1.
What is the InChIKey of methyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The InChIKey is WBMKFAZWUVPTFD-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO3S/c1-15-10-5-3-9(4-6-10)7-17-8-11(13)12(14)16-2/h3-6,11H,7-8,13H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
methyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate has a molecular weight of 255.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 14390800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).