methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate

C17H15Br2NO3 — CID 162524147

IUPACmethyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1c(Br)cccc1Br)NC(=O)c1ccccc1
InChIInChI=1S/C17H15Br2NO3/c1-23-17(22)15(10-12-13(18)8-5-9-14(12)19)20-16(21)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyDOEFUYUJNVZMQU-HNNXBMFYSA-N
MW441.12 g/mol
LogP3.73
Rot. Bonds5

About methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate

methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate (PubChem CID 162524147) has the molecular formula C17H15Br2NO3 and a molecular weight of 441.12 g/mol. Its IUPAC name is methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate
PubChem CID162524147
Molecular FormulaC17H15Br2NO3
Molecular Weight441.12 g/mol
Exact Mass438.94
IUPAC Namemethyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1c(Br)cccc1Br)NC(=O)c1ccccc1
InChIInChI=1S/C17H15Br2NO3/c1-23-17(22)15(10-12-13(18)8-5-9-14(12)19)20-16(21)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyDOEFUYUJNVZMQU-HNNXBMFYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.12
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate
CID 139762771
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
methyl (2R)-2-benzamido-3-(furan-2-yl)propanoate
CID 14460596
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl 2-benzamido-3-(5-methylthiophen-2-yl)propanoate
CID 139762755
methyl 2-benzamido-4-methylpent-4-enoate
CID 14493675
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
CID 8010917
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
CID 101227983

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate?
The IUPAC name of methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate (CID 162524147) is methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate is COC(=O)[C@H](Cc1c(Br)cccc1Br)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate?
The InChIKey is DOEFUYUJNVZMQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15Br2NO3/c1-23-17(22)15(10-12-13(18)8-5-9-14(12)19)20-16(21)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate?
methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate has a molecular weight of 441.12 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate is sourced from PubChem (CID 162524147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).