methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate

C21H29N3O4S — CID 8807556

About methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate

methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate (PubChem CID 8807556) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate
• PubChem CID: 8807556
• Molecular Formula: C21H29N3O4S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.19
• IUPAC Name: methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate
• SMILES: CC[C@@H](C)[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)CC)C(=O)OC
• InChI: InChI=1S/C21H29N3O4S/c1-6-13(3)18(20(27)28-5)23-17(25)12-29-21-22-16-11-9-8-10-15(16)19(26)24(21)14(4)7-2/h8-11,13-14,18H,6-7,12H2,1-5H3,(H,23,25)/t13-,14+,18-/m1/s1
• InChIKey: ILLCHUPWJMOFMV-QWQRMKEZSA-N
• XLogP: 3.16
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate?

The IUPAC name of methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate (CID 8807556) is methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate.

What is the SMILES notation for methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate?

The canonical SMILES for methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)CC)C(=O)OC.

What is the InChIKey of methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate?

The InChIKey is ILLCHUPWJMOFMV-QWQRMKEZSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-6-13(3)18(20(27)28-5)23-17(25)12-29-21-22-16-11-9-8-10-15(16)19(26)24(21)14(4)7-2/h8-11,13-14,18H,6-7,12H2,1-5H3,(H,23,25)/t13-,14+,18-/m1/s1.

What are the key properties of methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate?

methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate has a molecular weight of 419.55 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8807556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).