(4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate

C12H17NO3S — CID 54071151

IUPAC(4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate
SMILESCOc1ccc(OC(=O)[C@H](N)C(C)(C)S)cc1
InChIInChI=1S/C12H17NO3S/c1-12(2,17)10(13)11(14)16-9-6-4-8(15-3)5-7-9/h4-7,10,17H,13H2,1-3H3/t10-/m0/s1
InChIKeyMGNQYKOUGWWLDB-JTQLQIEISA-N
MW255.34 g/mol
LogP1.64
Rot. Bonds4

About (4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate

(4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate (PubChem CID 54071151) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is (4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate.

Molecular Properties

Compound Name(4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate
PubChem CID54071151
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name(4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate
SMILESCOc1ccc(OC(=O)[C@H](N)C(C)(C)S)cc1
InChIInChI=1S/C12H17NO3S/c1-12(2,17)10(13)11(14)16-9-6-4-8(15-3)5-7-9/h4-7,10,17H,13H2,1-3H3/t10-/m0/s1
InChIKeyMGNQYKOUGWWLDB-JTQLQIEISA-N
XLogP1.64
TPSA61.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate?
The IUPAC name of (4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate (CID 54071151) is (4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate.
What is the SMILES notation for (4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate?
The canonical SMILES for (4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate is COc1ccc(OC(=O)[C@H](N)C(C)(C)S)cc1.
What is the InChIKey of (4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate?
The InChIKey is MGNQYKOUGWWLDB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO3S/c1-12(2,17)10(13)11(14)16-9-6-4-8(15-3)5-7-9/h4-7,10,17H,13H2,1-3H3/t10-/m0/s1.
What are the key properties of (4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate?
(4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate has a molecular weight of 255.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate is sourced from PubChem (CID 54071151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).