(2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide

C13H19BrN2O — CID 61178087

IUPAC(2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C13H19BrN2O/c1-4-8(2)12(15)13(17)16-11-7-10(14)6-5-9(11)3/h5-8,12H,4,15H2,1-3H3,(H,16,17)/t8-,12-/m0/s1
InChIKeyJEMDUPSESKCZLD-UFBFGSQYSA-N
MW299.21 g/mol
LogP3.07
Rot. Bonds4

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

(2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide (PubChem CID 61178087) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide
PubChem CID61178087
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name(2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C13H19BrN2O/c1-4-8(2)12(15)13(17)16-11-7-10(14)6-5-9(11)3/h5-8,12H,4,15H2,1-3H3,(H,16,17)/t8-,12-/m0/s1
InChIKeyJEMDUPSESKCZLD-UFBFGSQYSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide 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

2-amino-N-(5-bromo-2-methylphenyl)-3-methylbutanamide
CID 43712521
2-amino-N-(2,4-dibromophenyl)-3-methylpentanamide
CID 43702668
(2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide
CID 54967599
(2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide
CID 61154615
(2S)-2-amino-N-(4-bromo-2-fluorophenyl)-3-methylpentanamide
CID 61174208
2-amino-N-(5-bromo-2-methylphenyl)propanamide;hydrochloride
CID 119279910
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
CID 62105604
(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
3-[(2-amino-3-methylpentanoyl)amino]-N,4-dimethylbenzamide
CID 43711952
(2S)-2-amino-3-methyl-N-(2-methyl-5-sulfamoylphenyl)pentanamide
CID 61172312
(2S)-N-(3-acetamido-4-methylphenyl)-2-amino-3-methylpentanamide
CID 61174777

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide (CID 61178087) is (2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)Nc1cc(Br)ccc1C.
What is the InChIKey of (2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide?
The InChIKey is JEMDUPSESKCZLD-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-4-8(2)12(15)13(17)16-11-7-10(14)6-5-9(11)3/h5-8,12H,4,15H2,1-3H3,(H,16,17)/t8-,12-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide?
(2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide has a molecular weight of 299.21 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide is sourced from PubChem (CID 61178087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).