(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide

C13H18BrClN2O — CID 113445501

IUPAC(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide
SMILESCc1cc(Br)c(NC(=O)[C@@H](N)C(C)(C)C)cc1Cl
InChIInChI=1S/C13H18BrClN2O/c1-7-5-8(14)10(6-9(7)15)17-12(18)11(16)13(2,3)4/h5-6,11H,16H2,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyRQKJYTLLIGMWFN-LLVKDONJSA-N
MW333.66 g/mol
LogP3.72
Rot. Bonds2

About (2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide

(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide (PubChem CID 113445501) has the molecular formula C13H18BrClN2O and a molecular weight of 333.66 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide
PubChem CID113445501
Molecular FormulaC13H18BrClN2O
Molecular Weight333.66 g/mol
Exact Mass332.03
IUPAC Name(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide
SMILESCc1cc(Br)c(NC(=O)[C@@H](N)C(C)(C)C)cc1Cl
InChIInChI=1S/C13H18BrClN2O/c1-7-5-8(14)10(6-9(7)15)17-12(18)11(16)13(2,3)4/h5-6,11H,16H2,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyRQKJYTLLIGMWFN-LLVKDONJSA-N
XLogP3.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723589
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723691
(2R)-2-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3,3-dimethylbutanamide
CID 103928289
(2R)-2-amino-3,3-dimethyl-N-(2,4,5-trichlorophenyl)butanamide
CID 103928303
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide
CID 104903984
(2R)-2-amino-N-(2-bromo-4-methylphenyl)-3,3-dimethylbutanamide
CID 113353272
(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethylbutanamide
CID 103413783
3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide
CID 104723649
N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 104724960
2-amino-N-(2,5-dibromophenyl)-3,3-dimethylbutanamide
CID 76887880
(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
CID 104724709
N-(2-bromo-5-chloro-4-methylphenyl)-2-propylpentanamide
CID 113445559

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide (CID 113445501) is (2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide is Cc1cc(Br)c(NC(=O)[C@@H](N)C(C)(C)C)cc1Cl.
What is the InChIKey of (2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide?
The InChIKey is RQKJYTLLIGMWFN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BrClN2O/c1-7-5-8(14)10(6-9(7)15)17-12(18)11(16)13(2,3)4/h5-6,11H,16H2,1-4H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide?
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide has a molecular weight of 333.66 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 113445501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).