benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate

C22H25N3O5 — CID 18638310

About benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate

benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate (PubChem CID 18638310) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
• PubChem CID: 18638310
• Molecular Formula: C22H25N3O5
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.18
• IUPAC Name: benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
• SMILES: COC1=NOC(CN(C(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2ccccc2)C1
• InChI: InChI=1S/C22H25N3O5/c1-28-20-13-18(30-24-20)14-25(22(27)29-15-17-10-6-3-7-11-17)21(26)19(23)12-16-8-4-2-5-9-16/h2-11,18-19H,12-15,23H2,1H3/t18?,19-/m0/s1
• InChIKey: NFGTZYJELSEJMS-GGYWPGCISA-N
• XLogP: 2.47
• TPSA: 103.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate?

The IUPAC name of benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate (CID 18638310) is benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate?

The canonical SMILES for benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate is COC1=NOC(CN(C(=O)OCc2ccccc2)C(=O)[C@@H](N)Cc2ccccc2)C1.

What is the InChIKey of benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate?

The InChIKey is NFGTZYJELSEJMS-GGYWPGCISA-N. The full InChI is InChI=1S/C22H25N3O5/c1-28-20-13-18(30-24-20)14-25(22(27)29-15-17-10-6-3-7-11-17)21(26)19(23)12-16-8-4-2-5-9-16/h2-11,18-19H,12-15,23H2,1H3/t18?,19-/m0/s1.

What are the key properties of benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate?

benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate is sourced from PubChem (CID 18638310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).