ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate

C16H20N4O3 — CID 99790995

IUPACethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate
SMILESCCOC(=O)[C@](C)(CNC(=O)Cn1ccnn1)c1ccccc1
InChIInChI=1S/C16H20N4O3/c1-3-23-15(22)16(2,13-7-5-4-6-8-13)12-17-14(21)11-20-10-9-18-19-20/h4-10H,3,11-12H2,1-2H3,(H,17,21)/t16-/m1/s1
InChIKeySFHJRDBMHFRFDW-MRXNPFEDSA-N
MW316.36 g/mol
LogP0.92
Rot. Bonds7

About ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate

ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate (PubChem CID 99790995) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate
PubChem CID99790995
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nameethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate
SMILESCCOC(=O)[C@](C)(CNC(=O)Cn1ccnn1)c1ccccc1
InChIInChI=1S/C16H20N4O3/c1-3-23-15(22)16(2,13-7-5-4-6-8-13)12-17-14(21)11-20-10-9-18-19-20/h4-10H,3,11-12H2,1-2H3,(H,17,21)/t16-/m1/s1
InChIKeySFHJRDBMHFRFDW-MRXNPFEDSA-N
XLogP0.92
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-ethylbutyl)-2-(triazol-1-yl)acetamide
CID 81484813
N-(4-hydroxy-2,2-dimethylbutyl)-2-(triazol-1-yl)acetamide
CID 103825183
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 6-iodo-2-methyl-2-phenylhexanoate
CID 142212090
ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate
CID 115138677
2-methoxy-3-[[2-(triazol-1-yl)acetyl]amino]propanoic acid
CID 106107864
N-[(4-hydroxyphenyl)methyl]-2-(triazol-1-yl)acetamide
CID 113264687
(2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 115348128
4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64974001
2,2-dimethyl-3-[(2-pyrazol-1-ylacetyl)amino]propanoic acid
CID 81367964
3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
CID 134098342
ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997877

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate (CID 99790995) is ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate is CCOC(=O)[C@](C)(CNC(=O)Cn1ccnn1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate?
The InChIKey is SFHJRDBMHFRFDW-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-3-23-15(22)16(2,13-7-5-4-6-8-13)12-17-14(21)11-20-10-9-18-19-20/h4-10H,3,11-12H2,1-2H3,(H,17,21)/t16-/m1/s1.
What are the key properties of ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate?
ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate has a molecular weight of 316.36 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-2-phenyl-3-[[2-(triazol-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 99790995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).