[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C21H20FN3O4 — CID 135568694

IUPAC[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESC[C@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4/c1-13(20(27)23-12-14-6-8-15(22)9-7-14)29-19(26)11-10-18-24-17-5-3-2-4-16(17)21(28)25-18/h2-9,13H,10-12H2,1H3,(H,23,27)(H,24,25,28)/t13-/m0/s1
InChIKeyPSUBHTUFYNICEK-ZDUSSCGKSA-N
MW397.41 g/mol
LogP2.24
Rot. Bonds7

About [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135568694) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135568694
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESC[C@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4/c1-13(20(27)23-12-14-6-8-15(22)9-7-14)29-19(26)11-10-18-24-17-5-3-2-4-16(17)21(28)25-18/h2-9,13H,10-12H2,1H3,(H,23,27)(H,24,25,28)/t13-/m0/s1
InChIKeyPSUBHTUFYNICEK-ZDUSSCGKSA-N
XLogP2.24
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831714
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831638
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568680
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135816991
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46627202
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831692
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831793
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831778
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831560
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568679
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831766
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568669

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135568694) is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is C[C@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is PSUBHTUFYNICEK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-13(20(27)23-12-14-6-8-15(22)9-7-14)29-19(26)11-10-18-24-17-5-3-2-4-16(17)21(28)25-18/h2-9,13H,10-12H2,1H3,(H,23,27)(H,24,25,28)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 397.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135568694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).