2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

C16H20N2O5S — CID 50877606

IUPAC2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O)C(=O)O
InChIInChI=1S/C16H20N2O5S/c1-24-5-4-10(16(22)23)17-11(19)7-18-14(20)12-8-2-3-9(6-8)13(12)15(18)21/h2-3,8-10,12-13H,4-7H2,1H3,(H,17,19)(H,22,23)
InChIKeyQLLCSZKLIKUQFH-UHFFFAOYSA-N
MW352.41 g/mol
LogP0.12
Rot. Bonds7

About 2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 50877606) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID50877606
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O)C(=O)O
InChIInChI=1S/C16H20N2O5S/c1-24-5-4-10(16(22)23)17-11(19)7-18-14(20)12-8-2-3-9(6-8)13(12)15(18)21/h2-3,8-10,12-13H,4-7H2,1H3,(H,17,19)(H,22,23)
InChIKeyQLLCSZKLIKUQFH-UHFFFAOYSA-N
XLogP0.12
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid
CID 98147880
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide
CID 98307452
(2S)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61152565
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98367049
(2R)-2-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 126447208
(2R)-4-methylsulfanyl-2-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]butanoic acid
CID 95394952
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 51048855
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 55717688
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
2-[[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4763043
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 50877606) is 2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O)C(=O)O.
What is the InChIKey of 2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QLLCSZKLIKUQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-24-5-4-10(16(22)23)17-11(19)7-18-14(20)12-8-2-3-9(6-8)13(12)15(18)21/h2-3,8-10,12-13H,4-7H2,1H3,(H,17,19)(H,22,23).
What are the key properties of 2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 352.41 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 50877606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).