methyl 2-(2-azidoethylamino)-3-phenylpropanoate

C12H16N4O2 — CID 66190227

IUPACmethyl 2-(2-azidoethylamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NCCN=[N+]=[N-]
InChIInChI=1S/C12H16N4O2/c1-18-12(17)11(14-7-8-15-16-13)9-10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3
InChIKeyYQZFRCSFNCAIQL-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.67
Rot. Bonds7

About methyl 2-(2-azidoethylamino)-3-phenylpropanoate

methyl 2-(2-azidoethylamino)-3-phenylpropanoate (PubChem CID 66190227) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is methyl 2-(2-azidoethylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-azidoethylamino)-3-phenylpropanoate
PubChem CID66190227
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Namemethyl 2-(2-azidoethylamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NCCN=[N+]=[N-]
InChIInChI=1S/C12H16N4O2/c1-18-12(17)11(14-7-8-15-16-13)9-10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3
InChIKeyYQZFRCSFNCAIQL-UHFFFAOYSA-N
XLogP1.67
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl 2-methyl-3-phenylpropanoate
CID 11105919
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl (2S)-3-phenyl-2-(phosphorosoamino)propanoate
CID 174369868
methyl (2S)-2-[[hydroxy(methyl)phosphinothioyl]amino]-3-phenylpropanoate
CID 11778055
tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 153408905
methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate
CID 66189224
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 59107325

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-azidoethylamino)-3-phenylpropanoate?
The IUPAC name of methyl 2-(2-azidoethylamino)-3-phenylpropanoate (CID 66190227) is methyl 2-(2-azidoethylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(2-azidoethylamino)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(2-azidoethylamino)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NCCN=[N+]=[N-].
What is the InChIKey of methyl 2-(2-azidoethylamino)-3-phenylpropanoate?
The InChIKey is YQZFRCSFNCAIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-18-12(17)11(14-7-8-15-16-13)9-10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3.
What are the key properties of methyl 2-(2-azidoethylamino)-3-phenylpropanoate?
methyl 2-(2-azidoethylamino)-3-phenylpropanoate has a molecular weight of 248.29 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-azidoethylamino)-3-phenylpropanoate is sourced from PubChem (CID 66190227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).