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

C26H34Cl3NO4 — CID 10414666

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

3-[2,3-dichloro-4-[(2S,3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid;hydrochloride (PubChem CID 10414666) has the molecular formula C26H34Cl3NO4 and a molecular weight of 530.92 g/mol. Its IUPAC name is 3-[2,3-dichloro-4-[(2S,3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[2,3-dichloro-4-[(2S,3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid;hydrochloride
• PubChem CID: 10414666
• Molecular Formula: C26H34Cl3NO4
• Molecular Weight: 530.92 g/mol
• Exact Mass: 529.16
• IUPAC Name: 3-[2,3-dichloro-4-[(2S,3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid;hydrochloride
• SMILES: C[C@H](Oc1ccc(CCC(=O)O)c(Cl)c1Cl)[C@@H](O)CNC(C)(C)CC1Cc2ccccc2C1.Cl
• InChI: InChI=1S/C26H33Cl2NO4.ClH/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);1H/t16-,21-;/m0./s1
• InChIKey: VOGYRJCITITONI-ZOEDVAEJSA-N
• XLogP: 5.73
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.92
LogP ≤ 5	5.73
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,3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid;hydrochloride?

The IUPAC name of 3-[2,3-dichloro-4-[(2S,3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid;hydrochloride (CID 10414666) is 3-[2,3-dichloro-4-[(2S,3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid;hydrochloride.

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

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

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

The InChIKey is VOGYRJCITITONI-ZOEDVAEJSA-N. The full InChI is InChI=1S/C26H33Cl2NO4.ClH/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);1H/t16-,21-;/m0./s1.

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

3-[2,3-dichloro-4-[(2S,3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid;hydrochloride has a molecular weight of 530.92 g/mol, XLogP of 5.73, 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,3S)-4-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-3-hydroxybutan-2-yl]oxyphenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 10414666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).