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

C42H49ClN2O11 — CID 46182065

About bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-prop-2-ynoxyethoxy)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-(2-prop-2-ynoxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46182065) has the molecular formula C42H49ClN2O11 and a molecular weight of 793.31 g/mol. Its IUPAC name is bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-prop-2-ynoxyethoxy)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-(2-prop-2-ynoxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 46182065
• Molecular Formula: C42H49ClN2O11
• Molecular Weight: 793.31 g/mol
• Exact Mass: 792.30
• IUPAC Name: bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C#CCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)cc1.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H27ClO7.2C9H11NO2/c1-2-9-30-10-11-31-18-6-3-15(4-7-18)12-17-13-16(5-8-19(17)25)24-23(29)22(28)21(27)20(14-26)32-24;2*10-8(9(11)12)6-7-4-2-1-3-5-7/h1,3-8,13,20-24,26-29H,9-12,14H2;2*1-5,8H,6,10H2,(H,11,12)/t20-,21-,22+,23?,24+;2*8-/m100/s1
• InChIKey: XFTRSTGNFVUYKB-CMQYWXPVSA-N
• XLogP: 2.76
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.31
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-prop-2-ynoxyethoxy)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-(2-prop-2-ynoxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46182065) is bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-prop-2-ynoxyethoxy)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-(2-prop-2-ynoxyethoxy)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-(2-prop-2-ynoxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is C#CCOCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)cc1.N[C@@H](Cc1ccccc1)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.

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

The InChIKey is XFTRSTGNFVUYKB-CMQYWXPVSA-N. The full InChI is InChI=1S/C24H27ClO7.2C9H11NO2/c1-2-9-30-10-11-31-18-6-3-15(4-7-18)12-17-13-16(5-8-19(17)25)24-23(29)22(28)21(27)20(14-26)32-24;2*10-8(9(11)12)6-7-4-2-1-3-5-7/h1,3-8,13,20-24,26-29H,9-12,14H2;2*1-5,8H,6,10H2,(H,11,12)/t20-,21-,22+,23?,24+;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-(2-prop-2-ynoxyethoxy)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-(2-prop-2-ynoxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 793.31 g/mol, XLogP of 2.76, 15 rotatable bonds, 8 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-(2-prop-2-ynoxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46182065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).