tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate

C22H24N4O3 — CID 141159351

IUPACtert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate
SMILESC[C@@H](C(=O)Nc1cccc(-c2nc(N)c3ccccc3n2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H24N4O3/c1-13(21(28)29-22(2,3)4)20(27)24-15-9-7-8-14(12-15)19-25-17-11-6-5-10-16(17)18(23)26-19/h5-13H,1-4H3,(H,24,27)(H2,23,25,26)/t13-/m0/s1
InChIKeyARBQVASEIFBAML-ZDUSSCGKSA-N
MW392.46 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate

tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate (PubChem CID 141159351) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate
PubChem CID141159351
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nametert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate
SMILESC[C@@H](C(=O)Nc1cccc(-c2nc(N)c3ccccc3n2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H24N4O3/c1-13(21(28)29-22(2,3)4)20(27)24-15-9-7-8-14(12-15)19-25-17-11-6-5-10-16(17)18(23)26-19/h5-13H,1-4H3,(H,24,27)(H2,23,25,26)/t13-/m0/s1
InChIKeyARBQVASEIFBAML-ZDUSSCGKSA-N
XLogP3.80
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361858
tert-butyl N-[(2S)-1-[3-(2-amino-6-chloroquinazolin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 67197391
tert-butyl 3-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]anilino]-3-oxopropanoate
CID 141159376
2-(4-tert-butylphenyl)quinazolin-4-amine
CID 23762885
6-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53229690
N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-phenylbenzamide
CID 5018775
tert-butyl 5-[[2-[3-(piperidine-4-carbonylamino)phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361889
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
CID 53218486
tert-butyl 5-[[2-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
CID 59361937
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906
(2R)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1107338
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate?
The IUPAC name of tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate (CID 141159351) is tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate?
The canonical SMILES for tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate is C[C@@H](C(=O)Nc1cccc(-c2nc(N)c3ccccc3n2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate?
The InChIKey is ARBQVASEIFBAML-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-13(21(28)29-22(2,3)4)20(27)24-15-9-7-8-14(12-15)19-25-17-11-6-5-10-16(17)18(23)26-19/h5-13H,1-4H3,(H,24,27)(H2,23,25,26)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate?
tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate has a molecular weight of 392.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[3-(4-aminoquinazolin-2-yl)anilino]-2-methyl-3-oxopropanoate is sourced from PubChem (CID 141159351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).