benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C25H30N4O6 — CID 54205679

About benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 54205679) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-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-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 54205679
• Molecular Formula: C25H30N4O6
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.22
• IUPAC Name: benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: COC1=NOC(CNC(=O)[C@H](Cc2ccccc2)N(C(=O)OCc2ccccc2)C(=O)[C@H](C)N)C1
• InChI: InChI=1S/C25H30N4O6/c1-17(26)24(31)29(25(32)34-16-19-11-7-4-8-12-19)21(13-18-9-5-3-6-10-18)23(30)27-15-20-14-22(33-2)28-35-20/h3-12,17,20-21H,13-16,26H2,1-2H3,(H,27,30)/t17-,20?,21-/m0/s1
• InChIKey: PSHSWWDMDSKUOU-ZPWCZAOQSA-N
• XLogP: 1.98
• TPSA: 132.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-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-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 54205679) is benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-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-methoxy-4,5-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-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is COC1=NOC(CNC(=O)[C@H](Cc2ccccc2)N(C(=O)OCc2ccccc2)C(=O)[C@H](C)N)C1.

What is the InChIKey of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is PSHSWWDMDSKUOU-ZPWCZAOQSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-17(26)24(31)29(25(32)34-16-19-11-7-4-8-12-19)21(13-18-9-5-3-6-10-18)23(30)27-15-20-14-22(33-2)28-35-20/h3-12,17,20-21H,13-16,26H2,1-2H3,(H,27,30)/t17-,20?,21-/m0/s1.

What are the key properties of benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?

benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 482.54 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 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-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 54205679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).