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

C20H17F2N3O4 — CID 135568680

IUPAC[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESC[C@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H17F2N3O4/c1-11(19(27)24-16-7-6-12(21)10-14(16)22)29-18(26)9-8-17-23-15-5-3-2-4-13(15)20(28)25-17/h2-7,10-11H,8-9H2,1H3,(H,24,27)(H,23,25,28)/t11-/m0/s1
InChIKeySKEPZUGSUAAJAM-NSHDSACASA-N
MW401.37 g/mol
LogP2.70
Rot. Bonds6

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

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135568680) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135568680
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESC[C@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C20H17F2N3O4/c1-11(19(27)24-16-7-6-12(21)10-14(16)22)29-18(26)9-8-17-23-15-5-3-2-4-13(15)20(28)25-17/h2-7,10-11H,8-9H2,1H3,(H,24,27)(H,23,25,28)/t11-/m0/s1
InChIKeySKEPZUGSUAAJAM-NSHDSACASA-N
XLogP2.70
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568694
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831793
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568679
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568669
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135414705
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135816991
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831638
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831560
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135511812
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831766
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831714
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831778

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135568680) is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is C[C@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is SKEPZUGSUAAJAM-NSHDSACASA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-11(19(27)24-16-7-6-12(21)10-14(16)22)29-18(26)9-8-17-23-15-5-3-2-4-13(15)20(28)25-17/h2-7,10-11H,8-9H2,1H3,(H,24,27)(H,23,25,28)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 401.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135568680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).