(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride

C29H34ClNO6 — CID 162651838

About (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride

(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride (PubChem CID 162651838) has the molecular formula C29H34ClNO6 and a molecular weight of 528.05 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride
• PubChem CID: 162651838
• Molecular Formula: C29H34ClNO6
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.21
• IUPAC Name: (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride
• SMILES: Cc1cc(OCC(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cl
• InChI: InChI=1S/C29H33NO6.ClH/c1-17(2)24-13-21(7-10-27(24)31)14-25-18(3)11-23(12-19(25)4)35-16-28(32)36-22-8-5-20(6-9-22)15-26(30)29(33)34;/h5-13,17,26,31H,14-16,30H2,1-4H3,(H,33,34);1H/t26-;/m0./s1
• InChIKey: UYVRHSBKJJABFB-SNYZSRNZSA-N
• XLogP: 5.08
• TPSA: 119.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride?

The IUPAC name of (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride (CID 162651838) is (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride is Cc1cc(OCC(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cl.

What is the InChIKey of (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride?

The InChIKey is UYVRHSBKJJABFB-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H33NO6.ClH/c1-17(2)24-13-21(7-10-27(24)31)14-25-18(3)11-23(12-19(25)4)35-16-28(32)36-22-8-5-20(6-9-22)15-26(30)29(33)34;/h5-13,17,26,31H,14-16,30H2,1-4H3,(H,33,34);1H/t26-;/m0./s1.

What are the key properties of (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride?

(2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride has a molecular weight of 528.05 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetyl]oxyphenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 162651838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).