(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide

C25H31ClN2O4 — CID 100566018

About (2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide (PubChem CID 100566018) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide
• PubChem CID: 100566018
• Molecular Formula: C25H31ClN2O4
• Molecular Weight: 458.99 g/mol
• Exact Mass: 458.20
• IUPAC Name: (2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H31ClN2O4/c1-4-17(2)27-25(30)18(3)28(16-20-5-9-21(26)10-6-20)24(29)12-8-19-7-11-22-23(15-19)32-14-13-31-22/h5-7,9-11,15,17-18H,4,8,12-14,16H2,1-3H3,(H,27,30)/t17-,18+/m0/s1
• InChIKey: IRPPVUZPDLEFIH-ZWKOTPCHSA-N
• XLogP: 4.38
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.99
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide?

The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide (CID 100566018) is (2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide.

What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide?

The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2.

What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide?

The InChIKey is IRPPVUZPDLEFIH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H31ClN2O4/c1-4-17(2)27-25(30)18(3)28(16-20-5-9-21(26)10-6-20)24(29)12-8-19-7-11-22-23(15-19)32-14-13-31-22/h5-7,9-11,15,17-18H,4,8,12-14,16H2,1-3H3,(H,27,30)/t17-,18+/m0/s1.

What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide?

(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide has a molecular weight of 458.99 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide is sourced from PubChem (CID 100566018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).