(2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid

C29H28F6NO9P — CID 170070585

About (2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 170070585) has the molecular formula C29H28F6NO9P and a molecular weight of 679.50 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 170070585
• Molecular Formula: C29H28F6NO9P
• Molecular Weight: 679.50 g/mol
• Exact Mass: 679.14
• IUPAC Name: (2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid
• SMILES: N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O
• InChI: InChI=1S/C29H28F6NO9P/c30-28(31,32)21-14-20(15-22(16-21)29(33,34)35)18-6-9-23(10-7-18)45-25-5-2-1-4-19(25)8-11-26(37)42-12-3-13-43-46(40,41)44-17-24(36)27(38)39/h1-2,4-7,9-10,14-16,24H,3,8,11-13,17,36H2,(H,38,39)(H,40,41)/t24-/m0/s1
• InChIKey: RRMOKLGECJLLNZ-DEOSSOPVSA-N
• XLogP: 6.59
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.50
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid (CID 170070585) is (2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid is N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is RRMOKLGECJLLNZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28F6NO9P/c30-28(31,32)21-14-20(15-22(16-21)29(33,34)35)18-6-9-23(10-7-18)45-25-5-2-1-4-19(25)8-11-26(37)42-12-3-13-43-46(40,41)44-17-24(36)27(38)39/h1-2,4-7,9-10,14-16,24H,3,8,11-13,17,36H2,(H,38,39)(H,40,41)/t24-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 679.50 g/mol, XLogP of 6.59, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3-[3-[2-[4-[3,5-bis(trifluoromethyl)phenyl]phenoxy]phenyl]propanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 170070585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).