benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C26H32N4O5S — CID 57085430

About benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 57085430) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 57085430
• Molecular Formula: C26H32N4O5S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.21
• IUPAC Name: benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCSC1=CC(CNC(=O)[C@H](Cc2ccccc2)N(C(=O)OCc2ccccc2)C(=O)[C@H](C)N)ON1
• InChI: InChI=1S/C26H32N4O5S/c1-3-36-23-15-21(35-29-23)16-28-24(31)22(14-19-10-6-4-7-11-19)30(25(32)18(2)27)26(33)34-17-20-12-8-5-9-13-20/h4-13,15,18,21-22,29H,3,14,16-17,27H2,1-2H3,(H,28,31)/t18-,21?,22-/m0/s1
• InChIKey: VRFUAPKFYSERCF-HURFNXGFSA-N
• XLogP: 2.72
• TPSA: 122.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 57085430) is benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCSC1=CC(CNC(=O)[C@H](Cc2ccccc2)N(C(=O)OCc2ccccc2)C(=O)[C@H](C)N)ON1.

What is the InChIKey of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is VRFUAPKFYSERCF-HURFNXGFSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-3-36-23-15-21(35-29-23)16-28-24(31)22(14-19-10-6-4-7-11-19)30(25(32)18(2)27)26(33)34-17-20-12-8-5-9-13-20/h4-13,15,18,21-22,29H,3,14,16-17,27H2,1-2H3,(H,28,31)/t18-,21?,22-/m0/s1.

What are the key properties of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 512.63 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 57085430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).