(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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Related Compounds

(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
CID 67791576
(5S)-5-[(4-chlorophenyl)methyl]-3-[(2S)-1-cyclohexyl-4-methyl-3-oxohexan-2-yl]imidazolidine-2,4-dione
CID 143606746
2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 4599471
(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739
2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752631
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanoic acid
CID 40734881
2-[(4S,7R)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-phenylpropanoic acid
CID 59351949
5-benzyl-3-[(2,4-dichlorophenyl)methyl]imidazolidine-2,4-dione
CID 112774880
(7S,9aR)-7-benzyl-2-[(4-chlorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860524
2-[4-[[5-(4-chlorophenyl)thiophen-2-yl]methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-phenylpropanoic acid
CID 75039751
(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid
CID 98066064

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).