(5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid

C21H21N3O5S — CID 70605303

About (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid

(5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid (PubChem CID 70605303) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid
• PubChem CID: 70605303
• Molecular Formula: C21H21N3O5S
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.12
• IUPAC Name: (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid
• SMILES: Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C(C(=O)O)C3(CCCC3)S[C@@H]12
• InChI: InChI=1S/C21H21N3O5S/c1-11-13(14(23-29-11)12-7-3-2-4-8-12)17(25)22-15-18(26)24-16(20(27)28)21(30-19(15)24)9-5-6-10-21/h2-4,7-8,15-16,19H,5-6,9-10H2,1H3,(H,22,25)(H,27,28)/t15?,16?,19-/m0/s1
• InChIKey: PJQIGURXAJSQOQ-RJYAGPCLSA-N
• XLogP: 2.43
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid?

The IUPAC name of (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid (CID 70605303) is (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid.

What is the SMILES notation for (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid?

The canonical SMILES for (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid is Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C(C(=O)O)C3(CCCC3)S[C@@H]12.

What is the InChIKey of (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid?

The InChIKey is PJQIGURXAJSQOQ-RJYAGPCLSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-11-13(14(23-29-11)12-7-3-2-4-8-12)17(25)22-15-18(26)24-16(20(27)28)21(30-19(15)24)9-5-6-10-21/h2-4,7-8,15-16,19H,5-6,9-10H2,1H3,(H,22,25)(H,27,28)/t15?,16?,19-/m0/s1.

What are the key properties of (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid?

(5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylic acid is sourced from PubChem (CID 70605303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).