methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate

C12H13BrINO3 — CID 113362958

IUPACmethyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C12H13BrINO3/c1-7(5-11(16)18-2)15-12(17)9-6-8(14)3-4-10(9)13/h3-4,6-7H,5H2,1-2H3,(H,15,17)
InChIKeyLOTOYTPSZSCFOB-UHFFFAOYSA-N
MW426.05 g/mol
LogP2.74
Rot. Bonds4

About methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate

methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate (PubChem CID 113362958) has the molecular formula C12H13BrINO3 and a molecular weight of 426.05 g/mol. Its IUPAC name is methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate
PubChem CID113362958
Molecular FormulaC12H13BrINO3
Molecular Weight426.05 g/mol
Exact Mass424.91
IUPAC Namemethyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C12H13BrINO3/c1-7(5-11(16)18-2)15-12(17)9-6-8(14)3-4-10(9)13/h3-4,6-7H,5H2,1-2H3,(H,15,17)
InChIKeyLOTOYTPSZSCFOB-UHFFFAOYSA-N
XLogP2.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.05
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate
CID 103994280
3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid
CID 114027480
2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide
CID 106355270
N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide
CID 115649764
ethyl (3S)-3-[[2-[(2-bromoacetyl)-methylamino]-5-iodobenzoyl]amino]butanoate
CID 10529726
3-[(2-hydroxy-5-iodobenzoyl)amino]butanoic acid
CID 107731245
2-bromo-N-[2-(dimethylamino)propyl]-5-iodobenzamide
CID 103994631
2-bromo-5-iodobenzohydrazide
CID 3623021
methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate
CID 25139378
2-hydroxy-5-iodo-N-(4-methoxybutan-2-yl)benzamide
CID 113229831
methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate
CID 113347091
2-bromo-5-iodo-N-(1-pyridin-4-ylethyl)benzamide
CID 103993717

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate?
The IUPAC name of methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate (CID 113362958) is methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate.
What is the SMILES notation for methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate?
The canonical SMILES for methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate is COC(=O)CC(C)NC(=O)c1cc(I)ccc1Br.
What is the InChIKey of methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate?
The InChIKey is LOTOYTPSZSCFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrINO3/c1-7(5-11(16)18-2)15-12(17)9-6-8(14)3-4-10(9)13/h3-4,6-7H,5H2,1-2H3,(H,15,17).
What are the key properties of methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate?
methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate has a molecular weight of 426.05 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate is sourced from PubChem (CID 113362958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).