methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate

C11H11BrINO3 — CID 103994280

IUPACmethyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C11H11BrINO3/c1-6(11(16)17-2)14-10(15)8-5-7(13)3-4-9(8)12/h3-6H,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyALRLLGYMDLZGGY-LURJTMIESA-N
MW412.02 g/mol
LogP2.35
Rot. Bonds3

About methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate

methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate (PubChem CID 103994280) has the molecular formula C11H11BrINO3 and a molecular weight of 412.02 g/mol. Its IUPAC name is methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate
PubChem CID103994280
Molecular FormulaC11H11BrINO3
Molecular Weight412.02 g/mol
Exact Mass410.90
IUPAC Namemethyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C11H11BrINO3/c1-6(11(16)17-2)14-10(15)8-5-7(13)3-4-9(8)12/h3-6H,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyALRLLGYMDLZGGY-LURJTMIESA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.02
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]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

methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
CID 81109488
methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate
CID 113362958
methyl (2S)-2-[(2,4-dibromobenzoyl)amino]propanoate
CID 103882309
3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid
CID 114027480
2-bromo-5-iodobenzohydrazide
CID 3623021
N-(1-amino-1-oxopropan-2-yl)-2-bromo-5-methylbenzamide
CID 80980301
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-bromo-5-methylbenzamide
CID 171385167
methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61141421
2-bromo-5-iodo-N-(1-pyridin-4-ylethyl)benzamide
CID 103993717
2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide
CID 106355270
ethyl 2-[(2,5-dibromobenzoyl)amino]propanoate
CID 114372027
methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate
CID 114370220

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate (CID 103994280) is methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1cc(I)ccc1Br.
What is the InChIKey of methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate?
The InChIKey is ALRLLGYMDLZGGY-LURJTMIESA-N. The full InChI is InChI=1S/C11H11BrINO3/c1-6(11(16)17-2)14-10(15)8-5-7(13)3-4-9(8)12/h3-6H,1-2H3,(H,14,15)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate?
methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate has a molecular weight of 412.02 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate is sourced from PubChem (CID 103994280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).