benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate

C20H28ClN3O6 — CID 11561288

About benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate

benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate (PubChem CID 11561288) has the molecular formula C20H28ClN3O6 and a molecular weight of 441.91 g/mol. Its IUPAC name is benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate
• PubChem CID: 11561288
• Molecular Formula: C20H28ClN3O6
• Molecular Weight: 441.91 g/mol
• Exact Mass: 441.17
• IUPAC Name: benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate
• SMILES: C[C@H](NC(=O)C(CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)CCl
• InChI: InChI=1S/C20H28ClN3O6/c1-13(16(25)10-21)23-17(26)15(24-19(28)30-20(2,3)4)11-22-18(27)29-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,22,27)(H,23,26)(H,24,28)/t13-,15?/m0/s1
• InChIKey: AYMSTSMGVPKRQC-CFMCSPIPSA-N
• XLogP: 2.12
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.91
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate?

The IUPAC name of benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate (CID 11561288) is benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate.

What is the SMILES notation for benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate?

The canonical SMILES for benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate is C[C@H](NC(=O)C(CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)CCl.

What is the InChIKey of benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate?

The InChIKey is AYMSTSMGVPKRQC-CFMCSPIPSA-N. The full InChI is InChI=1S/C20H28ClN3O6/c1-13(16(25)10-21)23-17(26)15(24-19(28)30-20(2,3)4)11-22-18(27)29-12-14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3,(H,22,27)(H,23,26)(H,24,28)/t13-,15?/m0/s1.

What are the key properties of benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate?

benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate has a molecular weight of 441.91 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[[(2S)-4-chloro-3-oxobutan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 11561288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).