4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid

C14H19N3O6 — CID 120679225

IUPAC4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid
SMILESC=CCN1C(=O)C(=O)N(CC(=O)NC(CC(C)C)C(=O)O)C1=O
InChIInChI=1S/C14H19N3O6/c1-4-5-16-11(19)12(20)17(14(16)23)7-10(18)15-9(13(21)22)6-8(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,15,18)(H,21,22)
InChIKeyOLFIFVCNMCFLIV-UHFFFAOYSA-N
MW325.32 g/mol
LogP-0.42
Rot. Bonds8

About 4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid

4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid (PubChem CID 120679225) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid
PubChem CID120679225
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid
SMILESC=CCN1C(=O)C(=O)N(CC(=O)NC(CC(C)C)C(=O)O)C1=O
InChIInChI=1S/C14H19N3O6/c1-4-5-16-11(19)12(20)17(14(16)23)7-10(18)15-9(13(21)22)6-8(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,15,18)(H,21,22)
InChIKeyOLFIFVCNMCFLIV-UHFFFAOYSA-N
XLogP-0.42
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methyl-1-phenylbutyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 51190609
N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 7807257
(2R)-4-methyl-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]pentanoic acid
CID 119364791
2-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 43241577
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 119188059
(2S)-4-methyl-2-[[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]pentanoic acid
CID 119361468
(2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid
CID 119361545
N-(1-amino-2-methylpropan-2-yl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide;hydrochloride
CID 119525088
N-(2-methyl-4-propan-2-yloxyphenyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 51129731
(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid
CID 10542049
N-(2-methylsulfanylphenyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 7807482
2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 4763038

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid (CID 120679225) is 4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid is C=CCN1C(=O)C(=O)N(CC(=O)NC(CC(C)C)C(=O)O)C1=O.
What is the InChIKey of 4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid?
The InChIKey is OLFIFVCNMCFLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-4-5-16-11(19)12(20)17(14(16)23)7-10(18)15-9(13(21)22)6-8(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,15,18)(H,21,22).
What are the key properties of 4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid?
4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid has a molecular weight of 325.32 g/mol, XLogP of -0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 120679225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).