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

C13H17NO3S — CID 6993423

IUPACmethyl (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1
InChIInChI=1S/C13H17NO3S/c1-17-13(16)11(8-9-18-2)14-12(15)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyGDYWLOSEHSCOED-NSHDSACASA-N
MW267.35 g/mol
LogP1.71
Rot. Bonds6

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

methyl (2S)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 6993423) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl (2S)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID6993423
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1
InChIInChI=1S/C13H17NO3S/c1-17-13(16)11(8-9-18-2)14-12(15)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyGDYWLOSEHSCOED-NSHDSACASA-N
XLogP1.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-benzamido-4-methylsulfanylbutanoate (CID 6993423) is methyl (2S)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-benzamido-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is GDYWLOSEHSCOED-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3S/c1-17-13(16)11(8-9-18-2)14-12(15)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-benzamido-4-methylsulfanylbutanoate?
methyl (2S)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 267.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 6993423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).