2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide

C12H13IN4O2 — CID 102323332

IUPAC2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide
SMILES[N-]=[N+]=CC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CN
InChIInChI=1S/C12H13IN4O2/c13-9-3-1-8(2-4-9)5-10(11(18)7-16-15)17-12(19)6-14/h1-4,7,10H,5-6,14H2,(H,17,19)/t10-/m0/s1
InChIKeyIVMLSILVSGOWGN-JTQLQIEISA-N
MW372.17 g/mol
LogP0.15
Rot. Bonds6

About 2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide

2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide (PubChem CID 102323332) has the molecular formula C12H13IN4O2 and a molecular weight of 372.17 g/mol. Its IUPAC name is 2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide
PubChem CID102323332
Molecular FormulaC12H13IN4O2
Molecular Weight372.17 g/mol
Exact Mass372.01
IUPAC Name2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide
SMILES[N-]=[N+]=CC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CN
InChIInChI=1S/C12H13IN4O2/c13-9-3-1-8(2-4-9)5-10(11(18)7-16-15)17-12(19)6-14/h1-4,7,10H,5-6,14H2,(H,17,19)/t10-/m0/s1
InChIKeyIVMLSILVSGOWGN-JTQLQIEISA-N
XLogP0.15
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide
CID 101201806
benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 32952649
2-amino-N-[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 18682976
[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate
CID 101377592
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
CID 69344480
(2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid
CID 54355080
(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-[(1R)-1-hydroxyprop-2-enyl]propanamide
CID 146261685
methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate
CID 91079167
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide?
The IUPAC name of 2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide (CID 102323332) is 2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide.
What is the SMILES notation for 2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide?
The canonical SMILES for 2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide is [N-]=[N+]=CC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CN.
What is the InChIKey of 2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide?
The InChIKey is IVMLSILVSGOWGN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13IN4O2/c13-9-3-1-8(2-4-9)5-10(11(18)7-16-15)17-12(19)6-14/h1-4,7,10H,5-6,14H2,(H,17,19)/t10-/m0/s1.
What are the key properties of 2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide?
2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide has a molecular weight of 372.17 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide is sourced from PubChem (CID 102323332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).