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

C15H21NO3S — CID 67365199

IUPACpropyl (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCCCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-3-10-19-15(18)13(9-11-20-2)16-14(17)12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyHNSMUHZRHXHQOI-ZDUSSCGKSA-N
MW295.40 g/mol
LogP2.49
Rot. Bonds8

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

propyl (2S)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 67365199) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is propyl (2S)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropyl (2S)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID67365199
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namepropyl (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCCCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-3-10-19-15(18)13(9-11-20-2)16-14(17)12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyHNSMUHZRHXHQOI-ZDUSSCGKSA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2097452
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191240
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
ethyl 2-[(4-ethynylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 174743272

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of propyl (2S)-2-benzamido-4-methylsulfanylbutanoate (CID 67365199) is propyl (2S)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for propyl (2S)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for propyl (2S)-2-benzamido-4-methylsulfanylbutanoate is CCCOC(=O)[C@H](CCSC)NC(=O)c1ccccc1.
What is the InChIKey of propyl (2S)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is HNSMUHZRHXHQOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-10-19-15(18)13(9-11-20-2)16-14(17)12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of propyl (2S)-2-benzamido-4-methylsulfanylbutanoate?
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 295.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 67365199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).