benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate

C22H24ClN3O5 — CID 56614796

About benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 56614796) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 56614796
• Molecular Formula: C22H24ClN3O5
• Molecular Weight: 445.90 g/mol
• Exact Mass: 445.14
• IUPAC Name: benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccccc1C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC1C=C(Cl)NO1
• InChI: InChI=1S/C22H24ClN3O5/c1-29-19-10-6-5-9-16(19)11-18(21(27)24-13-17-12-20(23)26-31-17)25-22(28)30-14-15-7-3-2-4-8-15/h2-10,12,17-18,26H,11,13-14H2,1H3,(H,24,27)(H,25,28)/t17?,18-/m0/s1
• InChIKey: JOLSCQNSPZNQIU-ZVAWYAOSSA-N
• XLogP: 2.63
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.90
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 56614796) is benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate is COc1ccccc1C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC1C=C(Cl)NO1.

What is the InChIKey of benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is JOLSCQNSPZNQIU-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-29-19-10-6-5-9-16(19)11-18(21(27)24-13-17-12-20(23)26-31-17)25-22(28)30-14-15-7-3-2-4-8-15/h2-10,12,17-18,26H,11,13-14H2,1H3,(H,24,27)(H,25,28)/t17?,18-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 445.90 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 56614796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).