(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide

C13H16BrN3O — CID 107798203

IUPAC(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C13H16BrN3O/c1-8(2)5-11(16)13(18)17-12-6-10(14)4-3-9(12)7-15/h3-4,6,8,11H,5,16H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyRGHOHSPVJYXIKX-NSHDSACASA-N
MW310.20 g/mol
LogP2.63
Rot. Bonds4

About (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide

(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide (PubChem CID 107798203) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide
PubChem CID107798203
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C13H16BrN3O/c1-8(2)5-11(16)13(18)17-12-6-10(14)4-3-9(12)7-15/h3-4,6,8,11H,5,16H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyRGHOHSPVJYXIKX-NSHDSACASA-N
XLogP2.63
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide
CID 114002534
3-amino-N-(5-bromo-2-cyanophenyl)-2-methylpropanamide
CID 107798264
(2R)-2-amino-N-(2-cyanophenyl)-4-methylpentanamide
CID 104902583
2-amino-N-(5-bromo-2-methylphenyl)-4-methylpentanamide
CID 43712543
6-amino-N-(5-bromo-2-cyanophenyl)-2-methylheptanamide
CID 107798147
N-(5-bromo-2-cyanophenyl)-2-propylpentanamide
CID 107798334
(2S)-2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 61178655
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
(2S)-2-amino-N-(4-bromo-2-cyanophenyl)hexanamide
CID 107146322
(2R)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylpentanamide
CID 104903779
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
CID 107799360
2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide
CID 114902151

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide (CID 107798203) is (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide is CC(C)C[C@H](N)C(=O)Nc1cc(Br)ccc1C#N.
What is the InChIKey of (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide?
The InChIKey is RGHOHSPVJYXIKX-NSHDSACASA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-8(2)5-11(16)13(18)17-12-6-10(14)4-3-9(12)7-15/h3-4,6,8,11H,5,16H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide?
(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide has a molecular weight of 310.20 g/mol, XLogP of 2.63, 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-bromo-2-cyanophenyl)-4-methylpentanamide is sourced from PubChem (CID 107798203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).