benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate

C19H28N4O5 — CID 91483357

About benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 91483357) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91483357
• Molecular Formula: C19H28N4O5
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.21
• IUPAC Name: benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@](C)(NC(=O)OCc1ccccc1)C(=O)NC(/C=N/CCO)C(N)=O
• InChI: InChI=1S/C19H28N4O5/c1-13(2)19(3,17(26)22-15(16(20)25)11-21-9-10-24)23-18(27)28-12-14-7-5-4-6-8-14/h4-8,11,13,15,24H,9-10,12H2,1-3H3,(H2,20,25)(H,22,26)(H,23,27)/b21-11+/t15?,19-/m0/s1
• InChIKey: VOXKXCHKJUJBFO-GFLPDBQBSA-N
• XLogP: 0.36
• TPSA: 143.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 91483357) is benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)[C@](C)(NC(=O)OCc1ccccc1)C(=O)NC(/C=N/CCO)C(N)=O.

What is the InChIKey of benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VOXKXCHKJUJBFO-GFLPDBQBSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-13(2)19(3,17(26)22-15(16(20)25)11-21-9-10-24)23-18(27)28-12-14-7-5-4-6-8-14/h4-8,11,13,15,24H,9-10,12H2,1-3H3,(H2,20,25)(H,22,26)(H,23,27)/b21-11+/t15?,19-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 392.46 g/mol, XLogP of 0.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[1-amino-3-(2-hydroxyethylimino)-1-oxopropan-2-yl]amino]-2,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91483357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).