(2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide

C27H37N3O6S — CID 125097989

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 125097989) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
• PubChem CID: 125097989
• Molecular Formula: C27H37N3O6S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.24
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C27H37N3O6S/c1-6-20(4)28-27(32)23(7-2)29(17-21-11-9-8-10-19(21)3)26(31)18-30(37(5,33)34)22-12-13-24-25(16-22)36-15-14-35-24/h8-13,16,20,23H,6-7,14-15,17-18H2,1-5H3,(H,28,32)/t20-,23+/m1/s1
• InChIKey: RUVZTLSFQRJZOY-OFNKIYASSA-N
• XLogP: 3.25
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 125097989) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide?

The InChIKey is RUVZTLSFQRJZOY-OFNKIYASSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-6-20(4)28-27(32)23(7-2)29(17-21-11-9-8-10-19(21)3)26(31)18-30(37(5,33)34)22-12-13-24-25(16-22)36-15-14-35-24/h8-13,16,20,23H,6-7,14-15,17-18H2,1-5H3,(H,28,32)/t20-,23+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 531.68 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125097989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).