(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide

C13H17N3OS — CID 62103015

IUPAC(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1cc(C#N)ccc1C
InChIInChI=1S/C13H17N3OS/c1-9-3-4-10(8-14)7-12(9)16-13(17)11(15)5-6-18-2/h3-4,7,11H,5-6,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyDAFNAXDEABAXBH-NSHDSACASA-N
MW263.37 g/mol
LogP1.89
Rot. Bonds5

About (2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide (PubChem CID 62103015) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is (2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide
PubChem CID62103015
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1cc(C#N)ccc1C
InChIInChI=1S/C13H17N3OS/c1-9-3-4-10(8-14)7-12(9)16-13(17)11(15)5-6-18-2/h3-4,7,11H,5-6,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyDAFNAXDEABAXBH-NSHDSACASA-N
XLogP1.89
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61149301
(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 104906873
2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 76892783
2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62104887
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide
CID 61178101
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
CID 62105604
(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 104908920
(2S)-2-amino-N-(4-methyl-3-pyridinyl)-4-methylsulfanylbutanamide
CID 63327708
(2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide
CID 61154404
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119290851
N-(5-cyano-2-methylphenyl)-2-ethylhexanamide
CID 47475993
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 61148606

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide (CID 62103015) is (2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1cc(C#N)ccc1C.
What is the InChIKey of (2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide?
The InChIKey is DAFNAXDEABAXBH-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9-3-4-10(8-14)7-12(9)16-13(17)11(15)5-6-18-2/h3-4,7,11H,5-6,15H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide has a molecular weight of 263.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 62103015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).