[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate

C21H23N3O5 — CID 9061826

IUPAC[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESC[C@H](OC(=O)CCCN1C(=O)CN(C)C1=O)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H23N3O5/c1-14(20(27)22-17-10-9-15-6-3-4-7-16(15)12-17)29-19(26)8-5-11-24-18(25)13-23(2)21(24)28/h3-4,6-7,9-10,12,14H,5,8,11,13H2,1-2H3,(H,22,27)/t14-/m0/s1
InChIKeyMJMKAEHLKLBQMF-AWEZNQCLSA-N
MW397.43 g/mol
LogP2.38
Rot. Bonds7

About [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 9061826) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
PubChem CID9061826
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESC[C@H](OC(=O)CCCN1C(=O)CN(C)C1=O)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H23N3O5/c1-14(20(27)22-17-10-9-15-6-3-4-7-16(15)12-17)29-19(26)8-5-11-24-18(25)13-23(2)21(24)28/h3-4,6-7,9-10,12,14H,5,8,11,13H2,1-2H3,(H,22,27)/t14-/m0/s1
InChIKeyMJMKAEHLKLBQMF-AWEZNQCLSA-N
XLogP2.38
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958315
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958318
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958353
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909831
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 51492454
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657857
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061811
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958341
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967628
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727796
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 47012016
N-(4-methoxyphenyl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 8777093

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate (CID 9061826) is [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate.
What is the SMILES notation for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The canonical SMILES for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate is C[C@H](OC(=O)CCCN1C(=O)CN(C)C1=O)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The InChIKey is MJMKAEHLKLBQMF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14(20(27)22-17-10-9-15-6-3-4-7-16(15)12-17)29-19(26)8-5-11-24-18(25)13-23(2)21(24)28/h3-4,6-7,9-10,12,14H,5,8,11,13H2,1-2H3,(H,22,27)/t14-/m0/s1.
What are the key properties of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 397.43 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 9061826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).