methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate

C17H15Br2NO3 — CID 10026290

IUPACmethyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(C(=O)c2cc(Br)ccc2Br)cc1
InChIInChI=1S/C17H15Br2NO3/c1-23-17(22)15(20)8-10-2-4-11(5-3-10)16(21)13-9-12(18)6-7-14(13)19/h2-7,9,15H,8,20H2,1H3/t15-/m0/s1
InChIKeyNAPYPPKXHCSIFE-HNNXBMFYSA-N
MW441.12 g/mol
LogP3.49
Rot. Bonds5

About methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate

methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate (PubChem CID 10026290) has the molecular formula C17H15Br2NO3 and a molecular weight of 441.12 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate
PubChem CID10026290
Molecular FormulaC17H15Br2NO3
Molecular Weight441.12 g/mol
Exact Mass438.94
IUPAC Namemethyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(C(=O)c2cc(Br)ccc2Br)cc1
InChIInChI=1S/C17H15Br2NO3/c1-23-17(22)15(20)8-10-2-4-11(5-3-10)16(21)13-9-12(18)6-7-14(13)19/h2-7,9,15H,8,20H2,1H3/t15-/m0/s1
InChIKeyNAPYPPKXHCSIFE-HNNXBMFYSA-N
XLogP3.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.12
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate 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-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid
CID 10342440
(2R)-2-acetamido-3-[4-(2,5-dibromobenzoyl)phenyl]propanoic acid
CID 10389914
methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate
CID 134210491
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
(4-bromo-2-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 115368731
(2,5-dibromophenyl)-(3,4-dimethoxyphenyl)methanone
CID 114368506
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate (CID 10026290) is methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(C(=O)c2cc(Br)ccc2Br)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate?
The InChIKey is NAPYPPKXHCSIFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15Br2NO3/c1-23-17(22)15(20)8-10-2-4-11(5-3-10)16(21)13-9-12(18)6-7-14(13)19/h2-7,9,15H,8,20H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate has a molecular weight of 441.12 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(2,5-dibromobenzoyl)phenyl]propanoate is sourced from PubChem (CID 10026290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).