methyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate

C14H15N3O5 — CID 25465841

IUPACmethyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC[C@@H]2NC(=O)NC2=O)cc1
InChIInChI=1S/C14H15N3O5/c1-22-13(20)8-2-4-9(5-3-8)15-11(18)7-6-10-12(19)17-14(21)16-10/h2-5,10H,6-7H2,1H3,(H,15,18)(H2,16,17,19,21)/t10-/m0/s1
InChIKeyAKFATPOJDQRWON-JTQLQIEISA-N
MW305.29 g/mol
LogP0.40
Rot. Bonds5

About methyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate

methyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate (PubChem CID 25465841) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate
PubChem CID25465841
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Namemethyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC[C@@H]2NC(=O)NC2=O)cc1
InChIInChI=1S/C14H15N3O5/c1-22-13(20)8-2-4-9(5-3-8)15-11(18)7-6-10-12(19)17-14(21)16-10/h2-5,10H,6-7H2,1H3,(H,15,18)(H2,16,17,19,21)/t10-/m0/s1
InChIKeyAKFATPOJDQRWON-JTQLQIEISA-N
XLogP0.40
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 25465837
methyl 4-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoate
CID 2910994
methyl 4-[[2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]benzoate
CID 1073078
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
N-(2-cyclopropyl-1,3-benzothiazol-6-yl)-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 95284997
methyl 4-[3-(4-chlorophenoxy)propanoylamino]benzoate
CID 108802931
N-[2-[3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoylamino]ethyl]-4-fluorobenzamide
CID 94646293
N-(4-acetamidophenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 51841686
methyl 4-(3-cyanopropanoylamino)benzoate
CID 94261035
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
3-(2,5-dioxoimidazolidin-4-yl)-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 75511825

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate (CID 25465841) is methyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CC[C@@H]2NC(=O)NC2=O)cc1.
What is the InChIKey of methyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate?
The InChIKey is AKFATPOJDQRWON-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15N3O5/c1-22-13(20)8-2-4-9(5-3-8)15-11(18)7-6-10-12(19)17-14(21)16-10/h2-5,10H,6-7H2,1H3,(H,15,18)(H2,16,17,19,21)/t10-/m0/s1.
What are the key properties of methyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate?
methyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate has a molecular weight of 305.29 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 25465841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).