methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate

C18H16BrCl2NO3 — CID 59665346

IUPACmethyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(CBr)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16BrCl2NO3/c1-25-18(24)15(9-11-5-7-12(10-19)8-6-11)22-17(23)16-13(20)3-2-4-14(16)21/h2-8,15H,9-10H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyABGZXLGMHANYDP-HNNXBMFYSA-N
MW445.14 g/mol
LogP4.40
Rot. Bonds6

About methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate

methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate (PubChem CID 59665346) has the molecular formula C18H16BrCl2NO3 and a molecular weight of 445.14 g/mol. Its IUPAC name is methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
PubChem CID59665346
Molecular FormulaC18H16BrCl2NO3
Molecular Weight445.14 g/mol
Exact Mass442.97
IUPAC Namemethyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(CBr)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16BrCl2NO3/c1-25-18(24)15(9-11-5-7-12(10-19)8-6-11)22-17(23)16-13(20)3-2-4-14(16)21/h2-8,15H,9-10H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyABGZXLGMHANYDP-HNNXBMFYSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.14
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 143466974
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-aminophenyl)propanoate
CID 175234743
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932
methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 142343966
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate
CID 76599473
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 76599481
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 66842913

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate (CID 59665346) is methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(CBr)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The InChIKey is ABGZXLGMHANYDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16BrCl2NO3/c1-25-18(24)15(9-11-5-7-12(10-19)8-6-11)22-17(23)16-13(20)3-2-4-14(16)21/h2-8,15H,9-10H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate has a molecular weight of 445.14 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate is sourced from PubChem (CID 59665346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).