[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C20H24N4O3S — CID 8577034

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 8577034) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
• PubChem CID: 8577034
• Molecular Formula: C20H24N4O3S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.16
• IUPAC Name: [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
• SMILES: C=CCNC(=O)[C@H](C)OC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
• InChI: InChI=1S/C20H24N4O3S/c1-3-11-21-19(26)14(2)27-17(25)13-28-20-23-22-18(16-9-10-16)24(20)12-15-7-5-4-6-8-15/h3-8,14,16H,1,9-13H2,2H3,(H,21,26)/t14-/m0/s1
• InChIKey: PQIYKOYMBKPFSN-AWEZNQCLSA-N
• XLogP: 2.53
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 8577034) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate is C=CCNC(=O)[C@H](C)OC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1.

What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The InChIKey is PQIYKOYMBKPFSN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-3-11-21-19(26)14(2)27-17(25)13-28-20-23-22-18(16-9-10-16)24(20)12-15-7-5-4-6-8-15/h3-8,14,16H,1,9-13H2,2H3,(H,21,26)/t14-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 400.50 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 8577034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).