2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid

C27H28N2O4 — CID 4995468

IUPAC2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid
SMILESCCC(C)C1C(=O)N(C(Cc2ccccc2)C(=O)O)C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C27H28N2O4/c1-3-18(2)24-25(30)29(23(26(31)32)16-19-10-5-4-6-11-19)27(33)28(24)17-21-14-9-13-20-12-7-8-15-22(20)21/h4-15,18,23-24H,3,16-17H2,1-2H3,(H,31,32)
InChIKeyKKEUHWHELQAMIZ-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.71
Rot. Bonds8

About 2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid

2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid (PubChem CID 4995468) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid
PubChem CID4995468
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid
SMILESCCC(C)C1C(=O)N(C(Cc2ccccc2)C(=O)O)C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C27H28N2O4/c1-3-18(2)24-25(30)29(23(26(31)32)16-19-10-5-4-6-11-19)27(33)28(24)17-21-14-9-13-20-12-7-8-15-22(20)21/h4-15,18,23-24H,3,16-17H2,1-2H3,(H,31,32)
InChIKeyKKEUHWHELQAMIZ-UHFFFAOYSA-N
XLogP4.71
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
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 2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid (CID 4995468) is 2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid is CCC(C)C1C(=O)N(C(Cc2ccccc2)C(=O)O)C(=O)N1Cc1cccc2ccccc12.
What is the InChIKey of 2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid?
The InChIKey is KKEUHWHELQAMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-3-18(2)24-25(30)29(23(26(31)32)16-19-10-5-4-6-11-19)27(33)28(24)17-21-14-9-13-20-12-7-8-15-22(20)21/h4-15,18,23-24H,3,16-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid?
2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 444.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-butan-2-yl-3-(naphthalen-1-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 4995468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).