(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide

C12H14BrN3O — CID 114002534

IUPAC(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C12H14BrN3O/c1-7(2)11(15)12(17)16-10-5-9(13)4-3-8(10)6-14/h3-5,7,11H,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyOVQAIXWRWMINKZ-NSHDSACASA-N
MW296.17 g/mol
LogP2.24
Rot. Bonds3

About (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide

(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide (PubChem CID 114002534) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide
PubChem CID114002534
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C12H14BrN3O/c1-7(2)11(15)12(17)16-10-5-9(13)4-3-8(10)6-14/h3-5,7,11H,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyOVQAIXWRWMINKZ-NSHDSACASA-N
XLogP2.24
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide
CID 61156530
(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-4-methylpentanamide
CID 107798203
3-amino-N-(5-bromo-2-cyanophenyl)-2-methylpropanamide
CID 107798264
2-amino-N-(2,5-dibromophenyl)-3-methylbutanamide
CID 43714180
6-amino-N-(5-bromo-2-cyanophenyl)-2-methylheptanamide
CID 107798147
2-amino-N-(5-bromo-2-methylphenyl)-3-methylbutanamide
CID 43712521
N-(5-bromo-2-cyanophenyl)-2-propylpentanamide
CID 107798334
N-(5-bromo-2-cyanophenyl)-2-pyrazol-1-ylpropanamide
CID 104880147
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107799852
2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107799767
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 104880230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide (CID 114002534) is (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1cc(Br)ccc1C#N.
What is the InChIKey of (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide?
The InChIKey is OVQAIXWRWMINKZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-7(2)11(15)12(17)16-10-5-9(13)4-3-8(10)6-14/h3-5,7,11H,15H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide?
(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide has a molecular weight of 296.17 g/mol, XLogP of 2.24, 3 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)-3-methylbutanamide is sourced from PubChem (CID 114002534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).