2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide

C12H14N4O2 — CID 101201806

IUPAC2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide
SMILES[N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)CN
InChIInChI=1S/C12H14N4O2/c13-7-12(18)16-10(11(17)8-15-14)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,13H2,(H,16,18)/t10-/m0/s1
InChIKeyCBOIZHHBFFTMCQ-JTQLQIEISA-N
MW246.27 g/mol
LogP-0.46
Rot. Bonds6

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

2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 101201806) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID101201806
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide
SMILES[N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)CN
InChIInChI=1S/C12H14N4O2/c13-7-12(18)16-10(11(17)8-15-14)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,13H2,(H,16,18)/t10-/m0/s1
InChIKeyCBOIZHHBFFTMCQ-JTQLQIEISA-N
XLogP-0.46
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-0.46
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide
CID 102323332
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 32952649
[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate
CID 101377592
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 70603822
(3S)-1-diazo-3-hydroxy-4-phenylbutan-2-one
CID 102513589
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid
CID 21307576
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18490124
N-[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-2-aminoacetamide
CID 131712285
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18490116

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide (CID 101201806) is 2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide is [N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)CN.
What is the InChIKey of 2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is CBOIZHHBFFTMCQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N4O2/c13-7-12(18)16-10(11(17)8-15-14)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,13H2,(H,16,18)/t10-/m0/s1.
What are the key properties of 2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide?
2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 246.27 g/mol, XLogP of -0.46, 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-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 101201806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).