[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

C17H25N3O5 — CID 8671735

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESC[C@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)NC1CC1
InChIInChI=1S/C17H25N3O5/c1-11(14(22)18-12-6-7-12)25-13(21)5-4-10-20-15(23)17(19-16(20)24)8-2-3-9-17/h11-12H,2-10H2,1H3,(H,18,22)(H,19,24)/t11-/m0/s1
InChIKeyYBHVDDMBKXQKJF-NSHDSACASA-N
MW351.40 g/mol
LogP0.84
Rot. Bonds7

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (PubChem CID 8671735) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
PubChem CID8671735
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESC[C@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)NC1CC1
InChIInChI=1S/C17H25N3O5/c1-11(14(22)18-12-6-7-12)25-13(21)5-4-10-20-15(23)17(19-16(20)24)8-2-3-9-17/h11-12H,2-10H2,1H3,(H,18,22)(H,19,24)/t11-/m0/s1
InChIKeyYBHVDDMBKXQKJF-NSHDSACASA-N
XLogP0.84
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.84
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

[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061312
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061305
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061243
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 27537627
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 46803627
[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 45355052
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671746
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 25409091
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 51571315
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671744
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 8965336
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 8965324

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (CID 8671735) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is C[C@H](OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The InChIKey is YBHVDDMBKXQKJF-NSHDSACASA-N. The full InChI is InChI=1S/C17H25N3O5/c1-11(14(22)18-12-6-7-12)25-13(21)5-4-10-20-15(23)17(19-16(20)24)8-2-3-9-17/h11-12H,2-10H2,1H3,(H,18,22)(H,19,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate has a molecular weight of 351.40 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is sourced from PubChem (CID 8671735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).