3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid

C26H33Cl2NO4 — CID 10392241

About 3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid

3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid (PubChem CID 10392241) has the molecular formula C26H33Cl2NO4 and a molecular weight of 494.46 g/mol. Its IUPAC name is 3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid
• PubChem CID: 10392241
• Molecular Formula: C26H33Cl2NO4
• Molecular Weight: 494.46 g/mol
• Exact Mass: 493.18
• IUPAC Name: 3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid
• SMILES: C[C@H](Oc1ccc(CCC(=O)O)c(Cl)c1Cl)[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
• InChI: InChI=1S/C26H33Cl2NO4/c1-16(33-22-10-8-18(9-11-23(31)32)24(27)25(22)28)21(30)15-29-26(2,3)14-17-12-19-6-4-5-7-20(19)13-17/h4-8,10,16-17,21,29-30H,9,11-15H2,1-3H3,(H,31,32)/t16-,21+/m0/s1
• InChIKey: ICVFCDGYKCNUBX-HRAATJIYSA-N
• XLogP: 5.31
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.46
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid?

The IUPAC name of 3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid (CID 10392241) is 3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid.

What is the SMILES notation for 3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid?

The canonical SMILES for 3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid is C[C@H](Oc1ccc(CCC(=O)O)c(Cl)c1Cl)[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.

What is the InChIKey of 3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid?

The InChIKey is ICVFCDGYKCNUBX-HRAATJIYSA-N. The full InChI is InChI=1S/C26H33Cl2NO4/c1-16(33-22-10-8-18(9-11-23(31)32)24(27)25(22)28)21(30)15-29-26(2,3)14-17-12-19-6-4-5-7-20(19)13-17/h4-8,10,16-17,21,29-30H,9,11-15H2,1-3H3,(H,31,32)/t16-,21+/m0/s1.

What are the key properties of 3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid?

3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid has a molecular weight of 494.46 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-dichloro-4-[(2S,3R)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 10392241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).