(2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide

C12H14FN3OS — CID 61154404

IUPAC(2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(F)c1C#N
InChIInChI=1S/C12H14FN3OS/c1-18-6-5-10(15)12(17)16-11-4-2-3-9(13)8(11)7-14/h2-4,10H,5-6,15H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyTXYBPKPDQLGAJA-JTQLQIEISA-N
MW267.33 g/mol
LogP1.72
Rot. Bonds5

About (2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide (PubChem CID 61154404) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide
PubChem CID61154404
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name(2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(F)c1C#N
InChIInChI=1S/C12H14FN3OS/c1-18-6-5-10(15)12(17)16-11-4-2-3-9(13)8(11)7-14/h2-4,10H,5-6,15H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyTXYBPKPDQLGAJA-JTQLQIEISA-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

2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide
CID 43580760
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-6-fluorobenzoic acid
CID 104907999
2-amino-N-(2-cyano-3-fluorophenyl)-3-methoxypropanamide
CID 81081464
(2R)-2-[(2-cyano-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909928
(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 104908920
2-(aminomethyl)-N-(2-cyano-3-fluorophenyl)-4,4-dimethylpentanamide
CID 107471228
2-chloro-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580716
(2S)-2-amino-N-(2-ethylphenyl)-4-methylsulfanylbutanamide
CID 22691889
(2R)-2-amino-N-(2-bromo-6-fluorophenyl)-4-methylsulfanylbutanamide
CID 107599885
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide (CID 61154404) is (2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1cccc(F)c1C#N.
What is the InChIKey of (2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide?
The InChIKey is TXYBPKPDQLGAJA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-18-6-5-10(15)12(17)16-11-4-2-3-9(13)8(11)7-14/h2-4,10H,5-6,15H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(2-cyano-3-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 (2S)-2-amino-N-(2-cyano-3-fluorophenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61154404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).