(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide

C13H17N3OS — CID 104907338

IUPAC(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C13H17N3OS/c1-18-9-7-12(15)13(17)16-11-4-2-10(3-5-11)6-8-14/h2-5,12H,6-7,9,15H2,1H3,(H,16,17)/t12-/m1/s1
InChIKeyNJGIDEZOKBLEBP-GFCCVEGCSA-N
MW263.37 g/mol
LogP1.77
Rot. Bonds6

About (2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide

(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide (PubChem CID 104907338) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide
PubChem CID104907338
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C13H17N3OS/c1-18-9-7-12(15)13(17)16-11-4-2-10(3-5-11)6-8-14/h2-5,12H,6-7,9,15H2,1H3,(H,16,17)/t12-/m1/s1
InChIKeyNJGIDEZOKBLEBP-GFCCVEGCSA-N
XLogP1.77
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide
CID 79024375
(2R)-2-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-4-methylsulfanylbutanamide
CID 104907289
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050
(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119300044
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
CID 61179812
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
(2R)-2-amino-N-(4-butan-2-ylphenyl)-4-methylsulfanylbutanamide
CID 104907160

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide (CID 104907338) is (2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide is CSCC[C@@H](N)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of (2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is NJGIDEZOKBLEBP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-18-9-7-12(15)13(17)16-11-4-2-10(3-5-11)6-8-14/h2-5,12H,6-7,9,15H2,1H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide?
(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide has a molecular weight of 263.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 104907338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).