[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate

C18H23N3O5 — CID 51968200

IUPAC[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate
SMILESC[C@H](OC(=O)CCCN1C(=O)CNC1=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C18H23N3O5/c1-12(14-7-4-3-5-8-14)20-17(24)13(2)26-16(23)9-6-10-21-15(22)11-19-18(21)25/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,19,25)(H,20,24)/t12-,13-/m0/s1
InChIKeySVCXUJHQYKGSQF-STQMWFEESA-N
MW361.40 g/mol
LogP1.13
Rot. Bonds8

About [(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate

[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 51968200) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate
PubChem CID51968200
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate
SMILESC[C@H](OC(=O)CCCN1C(=O)CNC1=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C18H23N3O5/c1-12(14-7-4-3-5-8-14)20-17(24)13(2)26-16(23)9-6-10-21-15(22)11-19-18(21)25/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,19,25)(H,20,24)/t12-,13-/m0/s1
InChIKeySVCXUJHQYKGSQF-STQMWFEESA-N
XLogP1.13
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.13
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

[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate
CID 51968196
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363053
N-[1-(1-benzofuran-2-yl)ethyl]-4-(2,5-dioxoimidazolidin-1-yl)butanamide
CID 84993401
(2S,3R)-N-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-methyl-2-phenylpentanamide
CID 95339120
(2,3-dimethylphenyl) 4-(2,5-dioxoimidazolidin-1-yl)butanoate
CID 87011719
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(furan-2-carbonylamino)butanoate
CID 55369027
(2R)-2-[4-(2,5-dioxoimidazolidin-1-yl)butanoylamino]-3-methylbutanoic acid
CID 119369325
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671657
(2S)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10330656
(2R)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10375743
6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide
CID 9315278
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578892

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate?
The IUPAC name of [(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate (CID 51968200) is [(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate is C[C@H](OC(=O)CCCN1C(=O)CNC1=O)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate?
The InChIKey is SVCXUJHQYKGSQF-STQMWFEESA-N. The full InChI is InChI=1S/C18H23N3O5/c1-12(14-7-4-3-5-8-14)20-17(24)13(2)26-16(23)9-6-10-21-15(22)11-19-18(21)25/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,19,25)(H,20,24)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate?
[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 361.40 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 51968200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).