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N-[5-[(4-Cyanobenzoyl)amino]-2-[(diphenylmethyl)amino]benzoyl]-β-alanine ethyl ester structure

N-[5-[(4-Cyanobenzoyl)amino]-2-[(diphenylmethyl)amino]benzoyl]-β-alanine ethyl ester structure

N-[5-[(4-Cyanobenzoyl)amino]-2-[(diphenylmethyl)amino]benzoyl]-β-alanine ethyl ester

Iupac Name：ytterbium(3+);tricarbonate;hydrate

CAS No.：342385-48-2

Molecular Weight：544.12198

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1. Names and Identifiers

1.1 Name: N-[5-[(4-Cyanobenzoyl)amino]-2-[(diphenylmethyl)amino]benzoyl]-β-alanine ethyl ester
1.2 Synonyms: β-Alanine, N-[5-[(4-cyanobenzoyl)amino]-2-[(diphenylmethyl)amino]benzoyl]-, ethyl ester

1.3 CAS No.: 342385-48-2

1.4 CID: 71432830

1.5 Molecular Formula: C₂₅H₂₃FN₂O₂S (isomer)

1.6 Inchi: InChI=1S/3CH2O3.H2O.2Yb/c3*2-1(3)4;;;/h3*(H2,2,3,4);1H2;;/q;;;;2*+3/p-6

1.7 InChkey: ODWSGMKOTKPSQE-UHFFFAOYSA-H

1.8 Canonical Smiles: C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].O.[Yb+3].[Yb+3]

1.9 Isomers Smiles: C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].O.[Yb+3].[Yb+3]

2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

3. Computational chemical data

Molecular Weight：544.12198g/mol
Molecular Formula：C_₂₅H_₂₃FN_₂O_₂S
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：543.8400505
Monoisotopic Mass：545.8425313
Complexity：18.8
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：10
Topological Polar Surface Area：191
Heavy Atom Count：15
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：6

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

3.Computational chemical data

4.Recommended Suppliers