tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate

C27H33N5O3 — CID 67539056

IUPACtert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate
SMILESCc1ccc(C(C(=O)N2CCN(c3ncnc4ccccc34)CC2)C(N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H33N5O3/c1-18-9-11-19(12-10-18)22(23(28)26(34)35-27(2,3)4)25(33)32-15-13-31(14-16-32)24-20-7-5-6-8-21(20)29-17-30-24/h5-12,17,22-23H,13-16,28H2,1-4H3
InChIKeyYSJYCOIYQORBCB-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.04
Rot. Bonds5

About tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate

tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate (PubChem CID 67539056) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate
PubChem CID67539056
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Nametert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate
SMILESCc1ccc(C(C(=O)N2CCN(c3ncnc4ccccc34)CC2)C(N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H33N5O3/c1-18-9-11-19(12-10-18)22(23(28)26(34)35-27(2,3)4)25(33)32-15-13-31(14-16-32)24-20-7-5-6-8-21(20)29-17-30-24/h5-12,17,22-23H,13-16,28H2,1-4H3
InChIKeyYSJYCOIYQORBCB-UHFFFAOYSA-N
XLogP3.04
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one
CID 171335913
(2-methoxyphenyl)-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 32880632
(2,5-dimethyl-1,3-oxazol-4-yl)-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 70785001
4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazoline
CID 123289394
3-methylsulfonyl-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
CID 131930952
4-quinazolin-4-ylthiomorpholine;urea
CID 171802297
1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid
CID 178170042
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]quinazoline
CID 17455125
tert-butyl (5R)-5-[(1S)-1-(4-chlorophenyl)-2-oxo-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-6-azaspiro[3.4]octane-6-carboxylate
CID 175932468
tert-butyl N-[1-(7-methylquinazolin-4-yl)piperidin-4-yl]carbamate
CID 143371287
1-benzofuran-2-yl-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 32884666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate?
The IUPAC name of tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate (CID 67539056) is tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate?
The canonical SMILES for tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate is Cc1ccc(C(C(=O)N2CCN(c3ncnc4ccccc34)CC2)C(N)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate?
The InChIKey is YSJYCOIYQORBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-18-9-11-19(12-10-18)22(23(28)26(34)35-27(2,3)4)25(33)32-15-13-31(14-16-32)24-20-7-5-6-8-21(20)29-17-30-24/h5-12,17,22-23H,13-16,28H2,1-4H3.
What are the key properties of tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate?
tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate has a molecular weight of 475.59 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(4-methylphenyl)-4-oxo-4-(4-quinazolin-4-ylpiperazin-1-yl)butanoate is sourced from PubChem (CID 67539056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).