methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate

C18H23N3O5 — CID 126418668

IUPACmethyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate
SMILESCOC(=O)CNC(=O)CC[C@H]1NC(=O)N(c2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C18H23N3O5/c1-11(2)12-4-6-13(7-5-12)21-17(24)14(20-18(21)25)8-9-15(22)19-10-16(23)26-3/h4-7,11,14H,8-10H2,1-3H3,(H,19,22)(H,20,25)/t14-/m1/s1
InChIKeyWEGXAPNPTGSHJM-CQSZACIVSA-N
MW361.40 g/mol
LogP1.30
Rot. Bonds7

About methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate

methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate (PubChem CID 126418668) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate
PubChem CID126418668
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Namemethyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate
SMILESCOC(=O)CNC(=O)CC[C@H]1NC(=O)N(c2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C18H23N3O5/c1-11(2)12-4-6-13(7-5-12)21-17(24)14(20-18(21)25)8-9-15(22)19-10-16(23)26-3/h4-7,11,14H,8-10H2,1-3H3,(H,19,22)(H,20,25)/t14-/m1/s1
InChIKeyWEGXAPNPTGSHJM-CQSZACIVSA-N
XLogP1.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(2,5-dioxo-1-phenylimidazolidin-4-yl)propanoylamino]acetate
CID 91822490
3-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 110205419
3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 126418778
2-[3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanoylamino]acetic acid
CID 119350473
3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide
CID 110205352
methyl 3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanoate
CID 164674956
N-(2-amino-2-methylpropyl)-3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 119630707
3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120650855
N-(2-amino-2-ethylbutyl)-3-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide;hydrochloride
CID 119643950
3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 124854337
methyl 3-[(4R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 166233884
3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
CID 110204751

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate?
The IUPAC name of methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate (CID 126418668) is methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate.
What is the SMILES notation for methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate?
The canonical SMILES for methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate is COC(=O)CNC(=O)CC[C@H]1NC(=O)N(c2ccc(C(C)C)cc2)C1=O.
What is the InChIKey of methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate?
The InChIKey is WEGXAPNPTGSHJM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-11(2)12-4-6-13(7-5-12)21-17(24)14(20-18(21)25)8-9-15(22)19-10-16(23)26-3/h4-7,11,14H,8-10H2,1-3H3,(H,19,22)(H,20,25)/t14-/m1/s1.
What are the key properties of methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate?
methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate has a molecular weight of 361.40 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4R)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]propanoylamino]acetate is sourced from PubChem (CID 126418668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).