[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate

C21H23NO5 — CID 8608468

IUPAC[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccccc1C=O)C(=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C21H23NO5/c1-15(17-8-4-3-5-9-17)12-22-21(25)16(2)27-20(24)14-26-19-11-7-6-10-18(19)13-23/h3-11,13,15-16H,12,14H2,1-2H3,(H,22,25)/t15-,16+/m1/s1
InChIKeyHVKOALJKHIQXMX-CVEARBPZSA-N
MW369.42 g/mol
LogP2.73
Rot. Bonds9

About [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate

[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate (PubChem CID 8608468) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate
PubChem CID8608468
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccccc1C=O)C(=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C21H23NO5/c1-15(17-8-4-3-5-9-17)12-22-21(25)16(2)27-20(24)14-26-19-11-7-6-10-18(19)13-23/h3-11,13,15-16H,12,14H2,1-2H3,(H,22,25)/t15-,16+/m1/s1
InChIKeyHVKOALJKHIQXMX-CVEARBPZSA-N
XLogP2.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609105
2-(2-formylphenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7762724
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608944
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608938
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608700
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609162
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609129
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609191
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609272
methyl 2-(2-formylphenoxy)acetate
CID 5151625
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2,2-diphenylacetate
CID 8578724
2-(2-formylphenoxy)-N-(2-phenylbutyl)acetamide
CID 78801691

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate (CID 8608468) is [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate is C[C@H](OC(=O)COc1ccccc1C=O)C(=O)NC[C@@H](C)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate?
The InChIKey is HVKOALJKHIQXMX-CVEARBPZSA-N. The full InChI is InChI=1S/C21H23NO5/c1-15(17-8-4-3-5-9-17)12-22-21(25)16(2)27-20(24)14-26-19-11-7-6-10-18(19)13-23/h3-11,13,15-16H,12,14H2,1-2H3,(H,22,25)/t15-,16+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate?
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate has a molecular weight of 369.42 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate is sourced from PubChem (CID 8608468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).