(2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid

C25H29F3N2O4 — CID 57719032

IUPAC(2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid
SMILESCN1[C@H](CN(C1=O)CC2=CC=C(C=C2)C(F)(F)F)CCCC3=CC=C(C=C3)C[C@@H](C(=O)O)OC
InChIInChI=1S/C25H29F3N2O4/c1-29-21(5-3-4-17-6-8-18(9-7-17)14-22(34-2)23(31)32)16-30(24(29)33)15-19-10-12-20(13-11-19)25(26,27)28/h6-13,21-22H,3-5,14-16H2,1-2H3,(H,31,32)/t21-,22-/m0/s1
InChIKeyVSXDWWIRYVVEBZ-VXKWHMMOSA-N
MW478.50 g/mol
LogP4.40
Rot. Bonds10

About (2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid

(2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid (PubChem CID 57719032) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.50 g/mol. Its IUPAC name is (2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid
PubChem CID57719032
Molecular FormulaC25H29F3N2O4
Molecular Weight478.50 g/mol
Exact Mass478.21
IUPAC Name(2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid
SMILESCN1[C@H](CN(C1=O)CC2=CC=C(C=C2)C(F)(F)F)CCCC3=CC=C(C=C3)C[C@@H](C(=O)O)OC
InChIInChI=1S/C25H29F3N2O4/c1-29-21(5-3-4-17-6-8-18(9-7-17)14-22(34-2)23(31)32)16-30(24(29)33)15-19-10-12-20(13-11-19)25(26,27)28/h6-13,21-22H,3-5,14-16H2,1-2H3,(H,31,32)/t21-,22-/m0/s1
InChIKeyVSXDWWIRYVVEBZ-VXKWHMMOSA-N
XLogP4.40
TPSA70.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity674

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid (CID 57719032) is (2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid is CN1[C@H](CN(C1=O)CC2=CC=C(C=C2)C(F)(F)F)CCCC3=CC=C(C=C3)C[C@@H](C(=O)O)OC.
What is the InChIKey of (2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid?
The InChIKey is VSXDWWIRYVVEBZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-29-21(5-3-4-17-6-8-18(9-7-17)14-22(34-2)23(31)32)16-30(24(29)33)15-19-10-12-20(13-11-19)25(26,27)28/h6-13,21-22H,3-5,14-16H2,1-2H3,(H,31,32)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid?
(2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid has a molecular weight of 478.50 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-3-[4-[3-[(4S)-3-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]propyl]phenyl]propanoic acid is sourced from PubChem (CID 57719032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).