benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C21H22ClN3O5 — CID 54524672

About benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 54524672) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 54524672
• Molecular Formula: C21H22ClN3O5
• Molecular Weight: 431.88 g/mol
• Exact Mass: 431.12
• IUPAC Name: benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1O)C(=O)NCC1CC(Cl)=NO1)OCc1ccccc1
• InChI: InChI=1S/C21H22ClN3O5/c22-19-11-16(30-25-19)12-23-20(27)17(10-15-8-4-5-9-18(15)26)24-21(28)29-13-14-6-2-1-3-7-14/h1-9,16-17,26H,10-13H2,(H,23,27)(H,24,28)/t16?,17-/m0/s1
• InChIKey: YSHHKRHBYIXMSL-DJNXLDHESA-N
• XLogP: 2.69
• TPSA: 109.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.88
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 54524672) is benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1O)C(=O)NCC1CC(Cl)=NO1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is YSHHKRHBYIXMSL-DJNXLDHESA-N. The full InChI is InChI=1S/C21H22ClN3O5/c22-19-11-16(30-25-19)12-23-20(27)17(10-15-8-4-5-9-18(15)26)24-21(28)29-13-14-6-2-1-3-7-14/h1-9,16-17,26H,10-13H2,(H,23,27)(H,24,28)/t16?,17-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 431.88 g/mol, XLogP of 2.69, 8 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-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54524672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).