(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

C25H32N2O4 — CID 100540086

About (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 100540086) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
• PubChem CID: 100540086
• Molecular Formula: C25H32N2O4
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.24
• IUPAC Name: (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H32N2O4/c1-5-18(3)26-25(29)19(4)27(15-21-8-6-7-17(2)13-21)24(28)12-10-20-9-11-22-23(14-20)31-16-30-22/h6-9,11,13-14,18-19H,5,10,12,15-16H2,1-4H3,(H,26,29)/t18-,19+/m1/s1
• InChIKey: VZOHHWOWWOFASW-MOPGFXCFSA-N
• XLogP: 3.99
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 100540086) is (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCO2.

What is the InChIKey of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The InChIKey is VZOHHWOWWOFASW-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-18(3)26-25(29)19(4)27(15-21-8-6-7-17(2)13-21)24(28)12-10-20-9-11-22-23(14-20)31-16-30-22/h6-9,11,13-14,18-19H,5,10,12,15-16H2,1-4H3,(H,26,29)/t18-,19+/m1/s1.

What are the key properties of (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?

(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 424.54 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 100540086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).