(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide

C12H14FN3OS — CID 104908920

IUPAC(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H14FN3OS/c1-18-5-4-10(15)12(17)16-11-3-2-9(13)6-8(11)7-14/h2-3,6,10H,4-5,15H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyRUNKRCZWJVLDBA-SNVBAGLBSA-N
MW267.33 g/mol
LogP1.72
Rot. Bonds5

About (2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide

(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide (PubChem CID 104908920) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is (2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide
PubChem CID104908920
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H14FN3OS/c1-18-5-4-10(15)12(17)16-11-3-2-9(13)6-8(11)7-14/h2-3,6,10H,4-5,15H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyRUNKRCZWJVLDBA-SNVBAGLBSA-N
XLogP1.72
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82682561
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61149301
2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 76892783
(2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 54967553
(2S)-2-amino-N-(2-cyano-4-fluorophenyl)-3-phenylpropanamide
CID 82682946
(2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide
CID 61154404
(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
CID 61179812
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate
CID 104907468
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 61148606
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide
CID 62103015
2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
CID 82015517
5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2-fluorobenzonitrile
CID 150778836

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide (CID 104908920) is (2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide is CSCC[C@@H](N)C(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of (2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide?
The InChIKey is RUNKRCZWJVLDBA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-18-5-4-10(15)12(17)16-11-3-2-9(13)6-8(11)7-14/h2-3,6,10H,4-5,15H2,1H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide?
(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide has a molecular weight of 267.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 104908920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).