[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate

C15H18N2O3S — CID 7191159

IUPAC[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)O[C@H](C)C#N
InChIInChI=1S/C15H18N2O3S/c1-11(10-16)20-15(19)13(8-9-21-2)17-14(18)12-6-4-3-5-7-12/h3-7,11,13H,8-9H2,1-2H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyDUJYCIILZVTXFO-YPMHNXCESA-N
MW306.39 g/mol
LogP1.99
Rot. Bonds7

About [(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate

[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 7191159) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID7191159
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(=O)O[C@H](C)C#N
InChIInChI=1S/C15H18N2O3S/c1-11(10-16)20-15(19)13(8-9-21-2)17-14(18)12-6-4-3-5-7-12/h3-7,11,13H,8-9H2,1-2H3,(H,17,18)/t11-,13+/m1/s1
InChIKeyDUJYCIILZVTXFO-YPMHNXCESA-N
XLogP1.99
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-cyanoethyl] (2R)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982728
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2123657
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate
CID 3324397
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191240
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191279
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
[(2S)-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7567592

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate (CID 7191159) is [(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccccc1)C(=O)O[C@H](C)C#N.
What is the InChIKey of [(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is DUJYCIILZVTXFO-YPMHNXCESA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-11(10-16)20-15(19)13(8-9-21-2)17-14(18)12-6-4-3-5-7-12/h3-7,11,13H,8-9H2,1-2H3,(H,17,18)/t11-,13+/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 306.39 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 7191159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).