N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C12H16N2O2S — CID 6993422

IUPACN-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C12H16N2O2S/c1-17-8-7-10(11(13)15)14-12(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,13,15)(H,14,16)/t10-/m0/s1
InChIKeyNBLKELFQDXBKFY-JTQLQIEISA-N
MW252.34 g/mol
LogP1.02
Rot. Bonds6

About N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 6993422) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID6993422
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C12H16N2O2S/c1-17-8-7-10(11(13)15)14-12(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,13,15)(H,14,16)/t10-/m0/s1
InChIKeyNBLKELFQDXBKFY-JTQLQIEISA-N
XLogP1.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
N-[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]benzamide
CID 121216577
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119496086
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid
CID 119171954
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 6993422) is N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCC[C@H](NC(=O)c1ccccc1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is NBLKELFQDXBKFY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-17-8-7-10(11(13)15)14-12(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,13,15)(H,14,16)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 252.34 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 6993422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).