methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate

C11H14ClNO2S — CID 99737731

IUPACmethyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate
SMILESCOC(=O)[C@@H](N)[C@@H](C)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2S/c1-7(10(13)11(14)15-2)16-9-5-3-8(12)4-6-9/h3-7,10H,13H2,1-2H3/t7-,10+/m1/s1
InChIKeyVLQBMHHVFGIEPR-XCBNKYQSSA-N
MW259.76 g/mol
LogP2.32
Rot. Bonds4

About methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate

methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate (PubChem CID 99737731) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate
PubChem CID99737731
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Namemethyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate
SMILESCOC(=O)[C@@H](N)[C@@H](C)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2S/c1-7(10(13)11(14)15-2)16-9-5-3-8(12)4-6-9/h3-7,10H,13H2,1-2H3/t7-,10+/m1/s1
InChIKeyVLQBMHHVFGIEPR-XCBNKYQSSA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate?
The IUPAC name of methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate (CID 99737731) is methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate is COC(=O)[C@@H](N)[C@@H](C)Sc1ccc(Cl)cc1.
What is the InChIKey of methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate?
The InChIKey is VLQBMHHVFGIEPR-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-7(10(13)11(14)15-2)16-9-5-3-8(12)4-6-9/h3-7,10H,13H2,1-2H3/t7-,10+/m1/s1.
What are the key properties of methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate?
methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate has a molecular weight of 259.76 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-amino-3-(4-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 99737731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).