2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid

C30H34FNO5 — CID 11179702

IUPAC2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)C(=O)O)cc2)cc1F
InChIInChI=1S/C30H34FNO5/c1-19-9-10-21(15-27(19)31)16-30(3,4)32-17-24(33)18-37-20(2)25-7-5-6-8-26(25)22-11-13-23(14-12-22)28(34)29(35)36/h5-15,20,24,32-33H,16-18H2,1-4H3,(H,35,36)/t20-,24-/m1/s1
InChIKeyWMZMXWWWLSHJQV-HYBUGGRVSA-N
MW507.60 g/mol
LogP5.12
Rot. Bonds12

About 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid

2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid (PubChem CID 11179702) has the molecular formula C30H34FNO5 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid
PubChem CID11179702
Molecular FormulaC30H34FNO5
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)C(=O)O)cc2)cc1F
InChIInChI=1S/C30H34FNO5/c1-19-9-10-21(15-27(19)31)16-30(3,4)32-17-24(33)18-37-20(2)25-7-5-6-8-26(25)22-11-13-23(14-12-22)28(34)29(35)36/h5-15,20,24,32-33H,16-18H2,1-4H3,(H,35,36)/t20-,24-/m1/s1
InChIKeyWMZMXWWWLSHJQV-HYBUGGRVSA-N
XLogP5.12
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid (CID 11179702) is 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid is Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)C(=O)O)cc2)cc1F.
What is the InChIKey of 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid?
The InChIKey is WMZMXWWWLSHJQV-HYBUGGRVSA-N. The full InChI is InChI=1S/C30H34FNO5/c1-19-9-10-21(15-27(19)31)16-30(3,4)32-17-24(33)18-37-20(2)25-7-5-6-8-26(25)22-11-13-23(14-12-22)28(34)29(35)36/h5-15,20,24,32-33H,16-18H2,1-4H3,(H,35,36)/t20-,24-/m1/s1.
What are the key properties of 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid?
2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid has a molecular weight of 507.60 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 11179702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).