tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate

C21H22N2O4 — CID 102000912

IUPACtert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H22N2O4/c1-21(2,3)27-19(25)17(13-14-9-5-4-6-10-14)23-18(24)15-11-7-8-12-16(15)22-20(23)26/h4-12,17H,13H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeyHOJOHHHXPPEASH-KRWDZBQOSA-N
MW366.42 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate

tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate (PubChem CID 102000912) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate
PubChem CID102000912
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nametert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H22N2O4/c1-21(2,3)27-19(25)17(13-14-9-5-4-6-10-14)23-18(24)15-11-7-8-12-16(15)22-20(23)26/h4-12,17H,13H2,1-3H3,(H,22,26)/t17-/m0/s1
InChIKeyHOJOHHHXPPEASH-KRWDZBQOSA-N
XLogP2.82
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 6353140
tert-butyl 2-(6-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanoate;tert-butyl formate
CID 174576833
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 163039236
4-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]benzamide
CID 125431438
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4838562
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid
CID 70276754
methyl 2-(2,4-dioxo-1H-quinazolin-3-yl)pentanoate
CID 68726339
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 163086428
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 4964759
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide
CID 126417775
tert-butyl (2S)-2-(3-amino-2-oxo-1-pyridinyl)-3-phenylpropanoate
CID 58674957
3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4965963

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate (CID 102000912) is tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate?
The InChIKey is HOJOHHHXPPEASH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(2,3)27-19(25)17(13-14-9-5-4-6-10-14)23-18(24)15-11-7-8-12-16(15)22-20(23)26/h4-12,17H,13H2,1-3H3,(H,22,26)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate?
tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate has a molecular weight of 366.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate is sourced from PubChem (CID 102000912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).