2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid

C35H42ClN5O9 — CID 175144375

About 2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid

2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175144375) has the molecular formula C35H42ClN5O9 and a molecular weight of 712.20 g/mol. Its IUPAC name is 2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 175144375
• Molecular Formula: C35H42ClN5O9
• Molecular Weight: 712.20 g/mol
• Exact Mass: 711.27
• IUPAC Name: 2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid
• SMILES: COc1cc(OCc2cccc(-c3cccc(OCCCn4cc(CNC(CO)C(=O)O)nn4)c3C)c2C)c(Cl)cc1COC(=O)[C@@H](N)CO
• InChI: InChI=1S/C35H42ClN5O9/c1-21-23(19-49-33-14-32(47-3)24(13-28(33)36)20-50-35(46)29(37)17-42)7-4-8-26(21)27-9-5-10-31(22(27)2)48-12-6-11-41-16-25(39-40-41)15-38-30(18-43)34(44)45/h4-5,7-10,13-14,16,29-30,38,42-43H,6,11-12,15,17-20,37H2,1-3H3,(H,44,45)/t29-,30?/m0/s1
• InChIKey: IAVNBYGABPETRA-UFXYQILXSA-N
• XLogP: 3.17
• TPSA: 200.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.20
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid (CID 175144375) is 2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid is COc1cc(OCc2cccc(-c3cccc(OCCCn4cc(CNC(CO)C(=O)O)nn4)c3C)c2C)c(Cl)cc1COC(=O)[C@@H](N)CO.

What is the InChIKey of 2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is IAVNBYGABPETRA-UFXYQILXSA-N. The full InChI is InChI=1S/C35H42ClN5O9/c1-21-23(19-49-33-14-32(47-3)24(13-28(33)36)20-50-35(46)29(37)17-42)7-4-8-26(21)27-9-5-10-31(22(27)2)48-12-6-11-41-16-25(39-40-41)15-38-30(18-43)34(44)45/h4-5,7-10,13-14,16,29-30,38,42-43H,6,11-12,15,17-20,37H2,1-3H3,(H,44,45)/t29-,30?/m0/s1.

What are the key properties of 2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid?

2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 712.20 g/mol, XLogP of 3.17, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-[3-[3-[[4-[[(2S)-2-amino-3-hydroxypropanoyl]oxymethyl]-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]triazol-4-yl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175144375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).