[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate

C20H20N2O3 — CID 135831951

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate
SMILESC[C@H](OC(=O)C[C@H](C)c1ccccc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H20N2O3/c1-13(15-8-4-3-5-9-15)12-18(23)25-14(2)19-21-17-11-7-6-10-16(17)20(24)22-19/h3-11,13-14H,12H2,1-2H3,(H,21,22,24)/t13-,14-/m0/s1
InChIKeyBJRXRRFKRMRUNX-KBPBESRZSA-N
MW336.39 g/mol
LogP3.72
Rot. Bonds5

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

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate (PubChem CID 135831951) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate
PubChem CID135831951
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate
SMILESC[C@H](OC(=O)C[C@H](C)c1ccccc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H20N2O3/c1-13(15-8-4-3-5-9-15)12-18(23)25-14(2)19-21-17-11-7-6-10-16(17)20(24)22-19/h3-11,13-14H,12H2,1-2H3,(H,21,22,24)/t13-,14-/m0/s1
InChIKeyBJRXRRFKRMRUNX-KBPBESRZSA-N
XLogP3.72
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 135745593
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-phenoxypropanoate
CID 135819391
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-acetamidopropanoate
CID 135816941
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-phenoxybutanoate
CID 135816774
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] naphthalene-1-carboxylate
CID 135720127
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 135720328
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 135817635

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate (CID 135831951) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate is C[C@H](OC(=O)C[C@H](C)c1ccccc1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate?
The InChIKey is BJRXRRFKRMRUNX-KBPBESRZSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13(15-8-4-3-5-9-15)12-18(23)25-14(2)19-21-17-11-7-6-10-16(17)20(24)22-19/h3-11,13-14H,12H2,1-2H3,(H,21,22,24)/t13-,14-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate has a molecular weight of 336.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3S)-3-phenylbutanoate is sourced from PubChem (CID 135831951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).