iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate

C12H13BrINO3Zn — CID 25140961

IUPACiodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate
SMILES[CH2-][C@H](CC(=O)OC)NC(=O)c1ccc(Br)cc1.[Zn+]I
InChIInChI=1S/C12H13BrNO3.HI.Zn/c1-8(7-11(15)17-2)14-12(16)9-3-5-10(13)6-4-9;;/h3-6,8H,1,7H2,2H3,(H,14,16);1H;/q-1;;+2/p-1/t8-;;/m1../s1
InChIKeyPCDKFVPCSDMGLT-YCBDHFTFSA-M
MW491.44 g/mol
LogP2.83
Rot. Bonds4

About iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate

iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate (PubChem CID 25140961) has the molecular formula C12H13BrINO3Zn and a molecular weight of 491.44 g/mol. Its IUPAC name is iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate.

Molecular Properties

Compound Nameiodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate
PubChem CID25140961
Molecular FormulaC12H13BrINO3Zn
Molecular Weight491.44 g/mol
Exact Mass488.84
IUPAC Nameiodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate
SMILES[CH2-][C@H](CC(=O)OC)NC(=O)c1ccc(Br)cc1.[Zn+]I
InChIInChI=1S/C12H13BrNO3.HI.Zn/c1-8(7-11(15)17-2)14-12(16)9-3-5-10(13)6-4-9;;/h3-6,8H,1,7H2,2H3,(H,14,16);1H;/q-1;;+2/p-1/t8-;;/m1../s1
InChIKeyPCDKFVPCSDMGLT-YCBDHFTFSA-M
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate
CID 25139378
methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
CID 51284399
2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid
CID 81076799
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate
CID 59948655
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
4-bromo-N-(2-methoxyethoxy)benzamide
CID 79676789
methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate
CID 55439744
4-bromo-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 40522020
methyl N-[(4-bromobenzoyl)amino]carbamate
CID 54790998
methyl 3-(4-bromophenyl)-3-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]propanoate
CID 55761802
methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
CID 99697994

Frequently Asked Questions

What is the IUPAC name of iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate?
The IUPAC name of iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate (CID 25140961) is iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate.
What is the SMILES notation for iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate?
The canonical SMILES for iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate is [CH2-][C@H](CC(=O)OC)NC(=O)c1ccc(Br)cc1.[Zn+]I.
What is the InChIKey of iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate?
The InChIKey is PCDKFVPCSDMGLT-YCBDHFTFSA-M. The full InChI is InChI=1S/C12H13BrNO3.HI.Zn/c1-8(7-11(15)17-2)14-12(16)9-3-5-10(13)6-4-9;;/h3-6,8H,1,7H2,2H3,(H,14,16);1H;/q-1;;+2/p-1/t8-;;/m1../s1.
What are the key properties of iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate?
iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate has a molecular weight of 491.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodozinc(1+);methyl (3R)-3-[(4-bromobenzoyl)amino]butanoate is sourced from PubChem (CID 25140961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).