bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C41H47ClN2O11 — CID 46182025

About bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46182025) has the molecular formula C41H47ClN2O11 and a molecular weight of 779.28 g/mol. Its IUPAC name is bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 46182025
• Molecular Formula: C41H47ClN2O11
• Molecular Weight: 779.28 g/mol
• Exact Mass: 778.29
• IUPAC Name: bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.OCC#CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
• InChI: InChI=1S/C23H25ClO7.2C9H11NO2/c24-18-8-5-15(23-22(29)21(28)20(27)19(13-26)31-23)12-16(18)11-14-3-6-17(7-4-14)30-10-2-1-9-25;2*10-8(9(11)12)6-7-4-2-1-3-5-7/h3-8,12,19-23,25-29H,9-11,13H2;2*1-5,8H,6,10H2,(H,11,12)/t19-,20-,21+,22-,23+;2*8-/m100/s1
• InChIKey: VUUHSVGLHJGZIS-VEAYBVQVSA-N
• XLogP: 2.10
• TPSA: 246.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.28
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46182025) is bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.OCC#CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.

What is the InChIKey of bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VUUHSVGLHJGZIS-VEAYBVQVSA-N. The full InChI is InChI=1S/C23H25ClO7.2C9H11NO2/c24-18-8-5-15(23-22(29)21(28)20(27)19(13-26)31-23)12-16(18)11-14-3-6-17(7-4-14)30-10-2-1-9-25;2*10-8(9(11)12)6-7-4-2-1-3-5-7/h3-8,12,19-23,25-29H,9-11,13H2;2*1-5,8H,6,10H2,(H,11,12)/t19-,20-,21+,22-,23+;2*8-/m100/s1.

What are the key properties of bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 779.28 g/mol, XLogP of 2.10, 12 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46182025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).