2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C21H35N3O4 — CID 93110281

About 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 93110281) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 93110281
• Molecular Formula: C21H35N3O4
• Molecular Weight: 393.53 g/mol
• Exact Mass: 393.26
• IUPAC Name: 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: CC[C@H](C)N(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H35N3O4/c1-6-16(2)24(20(26)22-21(3,4)5)15-19(25)23(13-17-9-7-11-27-17)14-18-10-8-12-28-18/h7,9,11,16,18H,6,8,10,12-15H2,1-5H3,(H,22,26)/t16-,18-/m0/s1
• InChIKey: XMVPTRDBLISEFV-WMZOPIPTSA-N
• XLogP: 3.40
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.53
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 93110281) is 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CC[C@H](C)N(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)NC(C)(C)C.

What is the InChIKey of 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is XMVPTRDBLISEFV-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-6-16(2)24(20(26)22-21(3,4)5)15-19(25)23(13-17-9-7-11-27-17)14-18-10-8-12-28-18/h7,9,11,16,18H,6,8,10,12-15H2,1-5H3,(H,22,26)/t16-,18-/m0/s1.

What are the key properties of 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 393.53 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 93110281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).