(2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid

C21H21N3O7S — CID 178167897

IUPAC(2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C2(CC2)C1=O
InChIInChI=1S/C21H21N3O7S/c25-19(26)18(14-15-4-2-1-3-5-15)22-12-13-23(21(10-11-21)20(22)27)32(30,31)17-8-6-16(7-9-17)24(28)29/h1-9,18H,10-14H2,(H,25,26)/t18-/m0/s1
InChIKeyGUXVJNYEGONFKS-SFHVURJKSA-N
MW459.48 g/mol
LogP1.66
Rot. Bonds7

About (2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid

(2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid (PubChem CID 178167897) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is (2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid
PubChem CID178167897
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
IUPAC Name(2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C2(CC2)C1=O
InChIInChI=1S/C21H21N3O7S/c25-19(26)18(14-15-4-2-1-3-5-15)22-12-13-23(21(10-11-21)20(22)27)32(30,31)17-8-6-16(7-9-17)24(28)29/h1-9,18H,10-14H2,(H,25,26)/t18-/m0/s1
InChIKeyGUXVJNYEGONFKS-SFHVURJKSA-N
XLogP1.66
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate
CID 178167671
2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
CID 156698197
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid
CID 141059879
1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane
CID 122222398
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765
N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
CID 1246654
[5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate
CID 102595912
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(4-nitrophenyl)-3-phenylpropanamide
CID 2902505
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid
CID 70276754
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 98304777
2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 6004342
2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid
CID 175172729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid (CID 178167897) is (2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C2(CC2)C1=O.
What is the InChIKey of (2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid?
The InChIKey is GUXVJNYEGONFKS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O7S/c25-19(26)18(14-15-4-2-1-3-5-15)22-12-13-23(21(10-11-21)20(22)27)32(30,31)17-8-6-16(7-9-17)24(28)29/h1-9,18H,10-14H2,(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid?
(2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid has a molecular weight of 459.48 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 178167897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).