5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile

C18H22N4O3 — CID 171080551

IUPAC5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
SMILESC[C@@H](O)[C@H](N)C(=O)N1C(c2ccccc2)C(C)(C#N)CC12CNC2=O
InChIInChI=1S/C18H22N4O3/c1-11(23)13(20)15(24)22-14(12-6-4-3-5-7-12)17(2,9-19)8-18(22)10-21-16(18)25/h3-7,11,13-14,23H,8,10,20H2,1-2H3,(H,21,25)/t11-,13+,14?,17?,18?/m1/s1
InChIKeyADCBRAQNWAWQIZ-YRSWQVQFSA-N
MW342.40 g/mol
LogP0.07
Rot. Bonds3

About 5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile

5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile (PubChem CID 171080551) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile.

Molecular Properties

Compound Name5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
PubChem CID171080551
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
SMILESC[C@@H](O)[C@H](N)C(=O)N1C(c2ccccc2)C(C)(C#N)CC12CNC2=O
InChIInChI=1S/C18H22N4O3/c1-11(23)13(20)15(24)22-14(12-6-4-3-5-7-12)17(2,9-19)8-18(22)10-21-16(18)25/h3-7,11,13-14,23H,8,10,20H2,1-2H3,(H,21,25)/t11-,13+,14?,17?,18?/m1/s1
InChIKeyADCBRAQNWAWQIZ-YRSWQVQFSA-N
XLogP0.07
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide
CID 171080682
3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
CID 171080818
5-(2-amino-3-hydroxybutanoyl)-6-methyl-2,5-diazaspiro[3.4]octan-3-one
CID 76900068
(1R,3R,4R,7R)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440154
(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126551536
2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
CID 171080572
5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one
CID 58546674
(2R,3R)-3-cyano-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 102106518
(3S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46206426
1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile
CID 103376277
(4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 101434726
4-[(2R)-2-amino-2-phenylacetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075011

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile?
The IUPAC name of 5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile (CID 171080551) is 5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile.
What is the SMILES notation for 5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile?
The canonical SMILES for 5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile is C[C@@H](O)[C@H](N)C(=O)N1C(c2ccccc2)C(C)(C#N)CC12CNC2=O.
What is the InChIKey of 5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile?
The InChIKey is ADCBRAQNWAWQIZ-YRSWQVQFSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11(23)13(20)15(24)22-14(12-6-4-3-5-7-12)17(2,9-19)8-18(22)10-21-16(18)25/h3-7,11,13-14,23H,8,10,20H2,1-2H3,(H,21,25)/t11-,13+,14?,17?,18?/m1/s1.
What are the key properties of 5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile?
5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile is sourced from PubChem (CID 171080551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).