(2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate

C23H26N3O2- — CID 7728907

IUPAC(2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCC(C)[C@@H](Nc1nc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12)C(=O)[O-]
InChIInChI=1S/C23H27N3O2/c1-14(2)19(22(27)28)25-21-17-8-6-7-9-18(17)24-20(26-21)15-10-12-16(13-11-15)23(3,4)5/h6-14,19H,1-5H3,(H,27,28)(H,24,25,26)/p-1/t19-/m1/s1
InChIKeyXSKWSUUPPSDJFU-LJQANCHMSA-M
MW376.48 g/mol
LogP3.78
Rot. Bonds5

About (2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate

(2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 7728907) has the molecular formula C23H26N3O2- and a molecular weight of 376.48 g/mol. Its IUPAC name is (2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate
PubChem CID7728907
Molecular FormulaC23H26N3O2-
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Name(2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCC(C)[C@@H](Nc1nc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12)C(=O)[O-]
InChIInChI=1S/C23H27N3O2/c1-14(2)19(22(27)28)25-21-17-8-6-7-9-18(17)24-20(26-21)15-10-12-16(13-11-15)23(3,4)5/h6-14,19H,1-5H3,(H,27,28)(H,24,25,26)/p-1/t19-/m1/s1
InChIKeyXSKWSUUPPSDJFU-LJQANCHMSA-M
XLogP3.78
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate with MolForge

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Related Compounds

(2S)-3-hydroxy-2-[(2-phenylquinazolin-4-yl)amino]propanoate
CID 6926985
2-phenyl-N-propan-2-ylquinazolin-4-amine
CID 719252
2-[(2-phenylquinazolin-4-yl)amino]acetate
CID 4053821
2-(4-bromophenyl)-N-propan-2-ylquinazolin-4-amine
CID 869819
2-(4-methylphenyl)-N-(1-phenylethyl)quinazolin-4-amine
CID 2790952
2-(4-tert-butylphenyl)quinazolin-4-amine
CID 23762885
2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)quinazolin-4-amine
CID 7728865
(2R)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 122050851
(2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 122049640
2-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
CID 2790095
3-methyl-N-[2-[(2-phenylquinazolin-4-yl)amino]ethyl]butanamide
CID 42809222
N-[(3R)-2-methylpentan-3-yl]-2-pyridin-4-ylquinazolin-4-amine
CID 59389582

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of (2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate (CID 7728907) is (2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for (2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for (2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate is CC(C)[C@@H](Nc1nc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12)C(=O)[O-].
What is the InChIKey of (2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is XSKWSUUPPSDJFU-LJQANCHMSA-M. The full InChI is InChI=1S/C23H27N3O2/c1-14(2)19(22(27)28)25-21-17-8-6-7-9-18(17)24-20(26-21)15-10-12-16(13-11-15)23(3,4)5/h6-14,19H,1-5H3,(H,27,28)(H,24,25,26)/p-1/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate?
(2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 376.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-tert-butylphenyl)quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 7728907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).