(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide

C14H19N3O — CID 62105604

IUPAC(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1cc(C#N)ccc1C
InChIInChI=1S/C14H19N3O/c1-4-9(2)13(16)14(18)17-12-7-11(8-15)6-5-10(12)3/h5-7,9,13H,4,16H2,1-3H3,(H,17,18)/t9?,13-/m0/s1
InChIKeyQPFHGEYXTNQHEP-NCWAPJAISA-N
MW245.33 g/mol
LogP2.18
Rot. Bonds4

About (2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide

(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide (PubChem CID 62105604) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
PubChem CID62105604
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1cc(C#N)ccc1C
InChIInChI=1S/C14H19N3O/c1-4-9(2)13(16)14(18)17-12-7-11(8-15)6-5-10(12)3/h5-7,9,13H,4,16H2,1-3H3,(H,17,18)/t9?,13-/m0/s1
InChIKeyQPFHGEYXTNQHEP-NCWAPJAISA-N
XLogP2.18
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide
CID 107808073
(2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide
CID 61178087
3-[(2-amino-3-methylpentanoyl)amino]-N,4-dimethylbenzamide
CID 43711952
(2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide
CID 61154615
(2S)-2-amino-3-methyl-N-(2-methyl-5-sulfamoylphenyl)pentanamide
CID 61172312
(2S,3S)-2-amino-3-methyl-N-[2-methyl-5-(propanoylamino)phenyl]pentanamide
CID 61156327
(2S)-2-amino-3-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]pentanamide
CID 66475643
(2S)-N-(3-acetamido-4-methylphenyl)-2-amino-3-methylpentanamide
CID 61174777
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide
CID 61179468
N-(5-cyano-2-methylphenyl)-2-ethylhexanamide
CID 47475993
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide
CID 62103015
methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate
CID 112617117

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide (CID 62105604) is (2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide is CCC(C)[C@H](N)C(=O)Nc1cc(C#N)ccc1C.
What is the InChIKey of (2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide?
The InChIKey is QPFHGEYXTNQHEP-NCWAPJAISA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-9(2)13(16)14(18)17-12-7-11(8-15)6-5-10(12)3/h5-7,9,13H,4,16H2,1-3H3,(H,17,18)/t9?,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide?
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide has a molecular weight of 245.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide is sourced from PubChem (CID 62105604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).