(2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide

C16H17BrN2O — CID 22691303

IUPAC(2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide
SMILESCc1cc(NC(=O)[C@@H](N)Cc2ccccc2)ccc1Br
InChIInChI=1S/C16H17BrN2O/c1-11-9-13(7-8-14(11)17)19-16(20)15(18)10-12-5-3-2-4-6-12/h2-9,15H,10,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyGMELJTBOXMBHOO-HNNXBMFYSA-N
MW333.23 g/mol
LogP3.27
Rot. Bonds4

About (2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide

(2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide (PubChem CID 22691303) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide
PubChem CID22691303
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name(2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide
SMILESCc1cc(NC(=O)[C@@H](N)Cc2ccccc2)ccc1Br
InChIInChI=1S/C16H17BrN2O/c1-11-9-13(7-8-14(11)17)19-16(20)15(18)10-12-5-3-2-4-6-12/h2-9,15H,10,18H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyGMELJTBOXMBHOO-HNNXBMFYSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 63334484
(2S)-2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 22691230
(2R)-2-amino-N-(4-fluoro-3-methylphenyl)-3-phenylpropanamide
CID 78917568
(2S)-2-amino-N-(3-methylphenyl)-3-phenylpropanamide
CID 22691206
(2R)-2-amino-N-(3-iodo-4-methylphenyl)-3-phenylpropanamide
CID 78985668
2-amino-N-(4-bromo-3-methylphenyl)-2-phenylacetamide
CID 24709561
(2S)-N-(3-acetamidophenyl)-2-amino-3-phenylpropanamide
CID 22691247
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
CID 1257680
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
(2R)-2-amino-N-(6-chloro-5-methyl-3-pyridinyl)-3-phenylpropanamide
CID 103797011
(2S)-2-amino-N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenylpropanamide
CID 104877710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide (CID 22691303) is (2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide is Cc1cc(NC(=O)[C@@H](N)Cc2ccccc2)ccc1Br.
What is the InChIKey of (2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide?
The InChIKey is GMELJTBOXMBHOO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-11-9-13(7-8-14(11)17)19-16(20)15(18)10-12-5-3-2-4-6-12/h2-9,15H,10,18H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide?
(2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide has a molecular weight of 333.23 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 22691303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).