(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride

C20H24ClN3O3 — CID 119340859

IUPAC(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C20H23N3O3.ClH/c21-15(10-12-4-2-1-3-5-12)18(24)22-8-9-23-19(25)16-13-6-7-14(11-13)17(16)20(23)26;/h1-7,13-17H,8-11,21H2,(H,22,24);1H/t13?,14?,15-,16?,17?;/m0./s1
InChIKeySHFZLYXRJSYDHG-ADNBLMASSA-N
MW389.88 g/mol
LogP0.90
Rot. Bonds6

About (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride

(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride (PubChem CID 119340859) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride
PubChem CID119340859
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C20H23N3O3.ClH/c21-15(10-12-4-2-1-3-5-12)18(24)22-8-9-23-19(25)16-13-6-7-14(11-13)17(16)20(23)26;/h1-7,13-17H,8-11,21H2,(H,22,24);1H/t13?,14?,15-,16?,17?;/m0./s1
InChIKeySHFZLYXRJSYDHG-ADNBLMASSA-N
XLogP0.90
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide
CID 119340850
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119813795
1-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-phenylurea
CID 98114313
2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-methylpentanamide
CID 119813812
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
(2R)-2-amino-N-[2-(4-methylpiperidin-1-yl)ethyl]-3-phenylpropanamide
CID 78984703
3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 50877574
2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]acetamide
CID 119340856
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
2-amino-N-[2-(2-methylpiperidin-1-yl)ethyl]-3-phenylpropanamide
CID 119850923
(2S)-2-amino-N-(2-cyclopentylethyl)-3-phenylpropanamide;hydrochloride
CID 119289813
2-chloro-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]acetamide
CID 10913011

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride (CID 119340859) is (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride is Cl.N[C@@H](Cc1ccccc1)C(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride?
The InChIKey is SHFZLYXRJSYDHG-ADNBLMASSA-N. The full InChI is InChI=1S/C20H23N3O3.ClH/c21-15(10-12-4-2-1-3-5-12)18(24)22-8-9-23-19(25)16-13-6-7-14(11-13)17(16)20(23)26;/h1-7,13-17H,8-11,21H2,(H,22,24);1H/t13?,14?,15-,16?,17?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride?
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride has a molecular weight of 389.88 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119340859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).