[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate

C21H21N3O5 — CID 135817601

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESC[C@H](NC(=O)COc1ccccc1)C(=O)O[C@@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H21N3O5/c1-13(22-18(25)12-28-15-8-4-3-5-9-15)21(27)29-14(2)19-23-17-11-7-6-10-16(17)20(26)24-19/h3-11,13-14H,12H2,1-2H3,(H,22,25)(H,23,24,26)/t13-,14-/m0/s1
InChIKeyABSRUUWRICDDFH-KBPBESRZSA-N
MW395.42 g/mol
LogP2.11
Rot. Bonds7

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate (PubChem CID 135817601) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
PubChem CID135817601
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESC[C@H](NC(=O)COc1ccccc1)C(=O)O[C@@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H21N3O5/c1-13(22-18(25)12-28-15-8-4-3-5-9-15)21(27)29-14(2)19-23-17-11-7-6-10-16(17)20(26)24-19/h3-11,13-14H,12H2,1-2H3,(H,22,25)(H,23,24,26)/t13-,14-/m0/s1
InChIKeyABSRUUWRICDDFH-KBPBESRZSA-N
XLogP2.11
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate with MolForge

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-phenoxypropanoate
CID 135819391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-phenoxybutanoate
CID 135816774
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(3-methylphenoxy)acetate
CID 135720330
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(3-acetylphenoxy)acetate
CID 135803873
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-phenylsulfanylpropanoate
CID 135782870
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 135782869
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate
CID 135895426
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-methylphenoxy)acetate
CID 135797209
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate (CID 135817601) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate is C[C@H](NC(=O)COc1ccccc1)C(=O)O[C@@H](C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The InChIKey is ABSRUUWRICDDFH-KBPBESRZSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(22-18(25)12-28-15-8-4-3-5-9-15)21(27)29-14(2)19-23-17-11-7-6-10-16(17)20(26)24-19/h3-11,13-14H,12H2,1-2H3,(H,22,25)(H,23,24,26)/t13-,14-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate has a molecular weight of 395.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate is sourced from PubChem (CID 135817601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).