(2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid

C16H17N3O5 — CID 119238616

IUPAC(2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C(=O)O
InChIInChI=1S/C16H17N3O5/c1-9(13(21)22)17-12(20)8-19-14(23)16(18-15(19)24)7-6-10-4-2-3-5-11(10)16/h2-5,9H,6-8H2,1H3,(H,17,20)(H,18,24)(H,21,22)/t9-,16?/m0/s1
InChIKeyAIAHXLZGLXJGDU-XUOZKRPMSA-N
MW331.33 g/mol
LogP-0.03
Rot. Bonds4

About (2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid

(2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid (PubChem CID 119238616) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid
PubChem CID119238616
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name(2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C(=O)O
InChIInChI=1S/C16H17N3O5/c1-9(13(21)22)17-12(20)8-19-14(23)16(18-15(19)24)7-6-10-4-2-3-5-11(10)16/h2-5,9H,6-8H2,1H3,(H,17,20)(H,18,24)(H,21,22)/t9-,16?/m0/s1
InChIKeyAIAHXLZGLXJGDU-XUOZKRPMSA-N
XLogP-0.03
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-cyano-2-methylpropyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
CID 95320994
N-(1-cyclopropylethyl)-2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide
CID 17395661
2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 18097547
2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 17440300
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide
CID 92509522
2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 2706180
2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4810168
N-(1-cyclopropylethyl)-2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetamide
CID 51202201
2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 40777905
2-[(3R)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(R)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 41218827
2-[(3S)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]-N-[(2R)-1-morpholin-4-ylpropan-2-yl]acetamide
CID 94116551
2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-propylacetamide
CID 5182693

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid (CID 119238616) is (2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid is C[C@H](NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid?
The InChIKey is AIAHXLZGLXJGDU-XUOZKRPMSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-9(13(21)22)17-12(20)8-19-14(23)16(18-15(19)24)7-6-10-4-2-3-5-11(10)16/h2-5,9H,6-8H2,1H3,(H,17,20)(H,18,24)(H,21,22)/t9-,16?/m0/s1.
What are the key properties of (2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid?
(2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid has a molecular weight of 331.33 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119238616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).