(2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid

C25H21ClN2O4 — CID 122194466

IUPAC(2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C25H21ClN2O4/c26-20-12-10-19(11-13-20)18-8-6-17(7-9-18)14-21-23(29)28(25(32)27-21)22(24(30)31)15-16-4-2-1-3-5-16/h1-13,21-22H,14-15H2,(H,27,32)(H,30,31)/t21-,22-/m0/s1
InChIKeySQUYQSJFXLRDCP-VXKWHMMOSA-N
MW448.91 g/mol
LogP4.17
Rot. Bonds7

About (2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid

(2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid (PubChem CID 122194466) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid
PubChem CID122194466
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C25H21ClN2O4/c26-20-12-10-19(11-13-20)18-8-6-17(7-9-18)14-21-23(29)28(25(32)27-21)22(24(30)31)15-16-4-2-1-3-5-16/h1-13,21-22H,14-15H2,(H,27,32)(H,30,31)/t21-,22-/m0/s1
InChIKeySQUYQSJFXLRDCP-VXKWHMMOSA-N
XLogP4.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid (CID 122194466) is (2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of (2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid?
The InChIKey is SQUYQSJFXLRDCP-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c26-20-12-10-19(11-13-20)18-8-6-17(7-9-18)14-21-23(29)28(25(32)27-21)22(24(30)31)15-16-4-2-1-3-5-16/h1-13,21-22H,14-15H2,(H,27,32)(H,30,31)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid?
(2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 448.91 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 122194466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).