(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide

C20H28N4O3S — CID 8727316

IUPAC(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide
SMILESCC[C@H](C)n1c(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C20H28N4O3S/c1-7-12(2)24-17(26)14-10-8-9-11-15(14)21-19(24)28-13(3)16(25)22-18(27)23-20(4,5)6/h8-13H,7H2,1-6H3,(H2,22,23,25,27)/t12-,13+/m0/s1
InChIKeyUTCLAGBJKNYCAR-QWHCGFSZSA-N
MW404.54 g/mol
LogP3.47
Rot. Bonds5

About (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide

(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide (PubChem CID 8727316) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide
PubChem CID8727316
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide
SMILESCC[C@H](C)n1c(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C20H28N4O3S/c1-7-12(2)24-17(26)14-10-8-9-11-15(14)21-19(24)28-13(3)16(25)22-18(27)23-20(4,5)6/h8-13H,7H2,1-6H3,(H2,22,23,25,27)/t12-,13+/m0/s1
InChIKeyUTCLAGBJKNYCAR-QWHCGFSZSA-N
XLogP3.47
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 4815367
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 8727328
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2639801
methyl 2-[2-[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309896
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333
(2R)-N-(ethylcarbamoyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 2639363
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 2529276
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 2529412
(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylpropanamide
CID 40681888
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8726917
(2S)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 8726996
(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylphenyl)propanamide
CID 30238346

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide (CID 8727316) is (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide is CC[C@H](C)n1c(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)nc2ccccc2c1=O.
What is the InChIKey of (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide?
The InChIKey is UTCLAGBJKNYCAR-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-7-12(2)24-17(26)14-10-8-9-11-15(14)21-19(24)28-13(3)16(25)22-18(27)23-20(4,5)6/h8-13H,7H2,1-6H3,(H2,22,23,25,27)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide?
(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide has a molecular weight of 404.54 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(tert-butylcarbamoyl)propanamide is sourced from PubChem (CID 8727316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).