(2S)-2-amino-N-(3,4-dicyanophenyl)butanamide

C12H12N4O — CID 107790511

IUPAC(2S)-2-amino-N-(3,4-dicyanophenyl)butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C12H12N4O/c1-2-11(15)12(17)16-10-4-3-8(6-13)9(5-10)7-14/h3-5,11H,2,15H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyXQBVGIMGWTWEKB-NSHDSACASA-N
MW228.25 g/mol
LogP1.11
Rot. Bonds3

About (2S)-2-amino-N-(3,4-dicyanophenyl)butanamide

(2S)-2-amino-N-(3,4-dicyanophenyl)butanamide (PubChem CID 107790511) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S)-2-amino-N-(3,4-dicyanophenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3,4-dicyanophenyl)butanamide
PubChem CID107790511
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name(2S)-2-amino-N-(3,4-dicyanophenyl)butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C12H12N4O/c1-2-11(15)12(17)16-10-4-3-8(6-13)9(5-10)7-14/h3-5,11H,2,15H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyXQBVGIMGWTWEKB-NSHDSACASA-N
XLogP1.11
TPSA102.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
2-(aminomethyl)-N-(3,4-dicyanophenyl)butanamide
CID 114001896
N-(3,4-dicyanophenyl)-2-methyl-3-(methylamino)propanamide
CID 107790450
N-(3,4-dicyanophenyl)acetamide
CID 12938829
(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide
CID 79024375
(2S)-2-amino-N-(2-cyanophenyl)butanamide
CID 79024962
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
2-amino-N-(3-cyano-4-fluorophenyl)-3-methoxypropanamide
CID 81088111
2-amino-N-(3-iodo-4-methylphenyl)butanamide
CID 43707975
N-(3,4-dicyanophenyl)pentanamide
CID 113240271
3-amino-5-bromo-N-(3,4-dicyanophenyl)benzamide
CID 107786866
(2S)-2-amino-N-(4-chloro-3-cyanophenyl)-4-methylsulfanylbutanamide
CID 61179812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3,4-dicyanophenyl)butanamide?
The IUPAC name of (2S)-2-amino-N-(3,4-dicyanophenyl)butanamide (CID 107790511) is (2S)-2-amino-N-(3,4-dicyanophenyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(3,4-dicyanophenyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(3,4-dicyanophenyl)butanamide is CC[C@H](N)C(=O)Nc1ccc(C#N)c(C#N)c1.
What is the InChIKey of (2S)-2-amino-N-(3,4-dicyanophenyl)butanamide?
The InChIKey is XQBVGIMGWTWEKB-NSHDSACASA-N. The full InChI is InChI=1S/C12H12N4O/c1-2-11(15)12(17)16-10-4-3-8(6-13)9(5-10)7-14/h3-5,11H,2,15H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3,4-dicyanophenyl)butanamide?
(2S)-2-amino-N-(3,4-dicyanophenyl)butanamide has a molecular weight of 228.25 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3,4-dicyanophenyl)butanamide is sourced from PubChem (CID 107790511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).