[(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate

C14H16N2O4 — CID 8842803

IUPAC[(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESC[C@H](NC(=O)COc1ccccc1)C(=O)O[C@@H](C)C#N
InChIInChI=1S/C14H16N2O4/c1-10(8-15)20-14(18)11(2)16-13(17)9-19-12-6-4-3-5-7-12/h3-7,10-11H,9H2,1-2H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyBTHGOUIGUXMKBT-QWRGUYRKSA-N
MW276.29 g/mol
LogP1.03
Rot. Bonds6

About [(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate

[(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate (PubChem CID 8842803) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
PubChem CID8842803
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name[(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESC[C@H](NC(=O)COc1ccccc1)C(=O)O[C@@H](C)C#N
InChIInChI=1S/C14H16N2O4/c1-10(8-15)20-14(18)11(2)16-13(17)9-19-12-6-4-3-5-7-12/h3-7,10-11H,9H2,1-2H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyBTHGOUIGUXMKBT-QWRGUYRKSA-N
XLogP1.03
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate with MolForge

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842663
2-phenoxy-N-propan-2-ylacetamide
CID 3614481
[2-(4-ethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842869
N-(1-aminopropan-2-yl)-2-phenoxyacetamide
CID 63732380
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842680
(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid
CID 54990947
(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842104
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842761
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842308
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842322
N-(1-hydroxypropan-2-yl)-2-phenoxyacetamide
CID 43418917
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 135817601

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The IUPAC name of [(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate (CID 8842803) is [(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The canonical SMILES for [(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate is C[C@H](NC(=O)COc1ccccc1)C(=O)O[C@@H](C)C#N.
What is the InChIKey of [(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The InChIKey is BTHGOUIGUXMKBT-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-10(8-15)20-14(18)11(2)16-13(17)9-19-12-6-4-3-5-7-12/h3-7,10-11H,9H2,1-2H3,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
[(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate has a molecular weight of 276.29 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate is sourced from PubChem (CID 8842803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).