3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid

C23H25N5O5 — CID 67631878

IUPAC3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(C(CC(=O)O)c1ccccc1)N1C(=O)N(C)C(C)(c2ccc(C=NN)cc2)C1=O
InChIInChI=1S/C23H25N5O5/c1-15(29)27(19(13-20(30)31)17-7-5-4-6-8-17)28-21(32)23(2,26(3)22(28)33)18-11-9-16(10-12-18)14-25-24/h4-12,14,19H,13,24H2,1-3H3,(H,30,31)
InChIKeyAHBJXVYTLMCGPR-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.07
Rot. Bonds7

About 3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid

3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid (PubChem CID 67631878) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid
PubChem CID67631878
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N(C(CC(=O)O)c1ccccc1)N1C(=O)N(C)C(C)(c2ccc(C=NN)cc2)C1=O
InChIInChI=1S/C23H25N5O5/c1-15(29)27(19(13-20(30)31)17-7-5-4-6-8-17)28-21(32)23(2,26(3)22(28)33)18-11-9-16(10-12-18)14-25-24/h4-12,14,19H,13,24H2,1-3H3,(H,30,31)
InChIKeyAHBJXVYTLMCGPR-UHFFFAOYSA-N
XLogP2.07
TPSA136.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid (CID 67631878) is 3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid is CC(=O)N(C(CC(=O)O)c1ccccc1)N1C(=O)N(C)C(C)(c2ccc(C=NN)cc2)C1=O.
What is the InChIKey of 3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid?
The InChIKey is AHBJXVYTLMCGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-15(29)27(19(13-20(30)31)17-7-5-4-6-8-17)28-21(32)23(2,26(3)22(28)33)18-11-9-16(10-12-18)14-25-24/h4-12,14,19H,13,24H2,1-3H3,(H,30,31).
What are the key properties of 3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid?
3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid has a molecular weight of 451.48 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[4-(4-methanehydrazonoylphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67631878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).