ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride

C18H21ClN2O3SSe — CID 53239430

IUPACethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)CS[Se]c1ccccc1C(=O)Nc1ccccc1.Cl
InChIInChI=1S/C18H20N2O3SSe.ClH/c1-2-23-18(22)15(19)12-24-25-16-11-7-6-10-14(16)17(21)20-13-8-4-3-5-9-13;/h3-11,15H,2,12,19H2,1H3,(H,20,21);1H/t15-;/m0./s1
InChIKeyUBWLNXUWIVBIJZ-RSAXXLAASA-N
MW459.86 g/mol
LogP2.23
Rot. Bonds8

About ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride

ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride (PubChem CID 53239430) has the molecular formula C18H21ClN2O3SSe and a molecular weight of 459.86 g/mol. Its IUPAC name is ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride
PubChem CID53239430
Molecular FormulaC18H21ClN2O3SSe
Molecular Weight459.86 g/mol
Exact Mass460.01
IUPAC Nameethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)CS[Se]c1ccccc1C(=O)Nc1ccccc1.Cl
InChIInChI=1S/C18H20N2O3SSe.ClH/c1-2-23-18(22)15(19)12-24-25-16-11-7-6-10-14(16)17(21)20-13-8-4-3-5-9-13;/h3-11,15H,2,12,19H2,1H3,(H,20,21);1H/t15-;/m0./s1
InChIKeyUBWLNXUWIVBIJZ-RSAXXLAASA-N
XLogP2.23
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoic acid
CID 18604983
methyl (2S)-2-amino-3-methyl-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylbutanoate
CID 18604982
N-phenyl-2-[2-(phenylcarbamoyl)phenyl]selanyloxyselanylbenzamide
CID 139266638
trimethyl-[2-(phenylcarbamoyl)phenyl]phosphanium
CID 102451163
2-hydroperoxyselanyl-N-phenylbenzamide
CID 101103124
4-[[2-[(1S)-1-amino-1-carboxy-2-methylpropan-2-yl]sulfanylselanylbenzoyl]amino]benzoic acid
CID 18604970
ethyl 4-[(2-propylsulfanylbenzoyl)amino]benzoate
CID 17310365
ethyl 3-anilino-3-oxo-2-phenylpropanoate
CID 10062364
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-hydrazinyl-N-phenylbenzamide
CID 12569370
N-(4-ethoxyphenyl)-2-methylbenzamide
CID 710558
ethyl 2-[[2-(phenylcarbamoyl)phenyl]carbamoylamino]acetate
CID 12735876

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride?
The IUPAC name of ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride (CID 53239430) is ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride.
What is the SMILES notation for ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride?
The canonical SMILES for ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride is CCOC(=O)[C@@H](N)CS[Se]c1ccccc1C(=O)Nc1ccccc1.Cl.
What is the InChIKey of ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride?
The InChIKey is UBWLNXUWIVBIJZ-RSAXXLAASA-N. The full InChI is InChI=1S/C18H20N2O3SSe.ClH/c1-2-23-18(22)15(19)12-24-25-16-11-7-6-10-14(16)17(21)20-13-8-4-3-5-9-13;/h3-11,15H,2,12,19H2,1H3,(H,20,21);1H/t15-;/m0./s1.
What are the key properties of ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride?
ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride has a molecular weight of 459.86 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-amino-3-[2-(phenylcarbamoyl)phenyl]selanylsulfanylpropanoate;hydrochloride is sourced from PubChem (CID 53239430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).