methyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate

C13H19NO2S — CID 51340339

IUPACmethyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NCc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-16-13(15)12(8-9-17-2)14-10-11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyZGQZCDGDRNGRMN-LBPRGKRZSA-N
MW253.37 g/mol
LogP2.07
Rot. Bonds7

About methyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate

methyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate (PubChem CID 51340339) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate
PubChem CID51340339
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NCc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-16-13(15)12(8-9-17-2)14-10-11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyZGQZCDGDRNGRMN-LBPRGKRZSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate (CID 51340339) is methyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NCc1ccccc1.
What is the InChIKey of methyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate?
The InChIKey is ZGQZCDGDRNGRMN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-16-13(15)12(8-9-17-2)14-10-11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate?
methyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate has a molecular weight of 253.37 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 51340339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).