(S)-Boc-3,4-dimethoxy-β-Phe-OH - ≥98%(HPLC) , CAS No.499995-84-5

CAS: 499995-84-5 Cat. No.: S465175 Molecular Weight: 325.36 PubChem CID: 7010139

GRADE & PURITY ≥98%(HPLC)

Synonyms

EN300-1162710 | (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid | (3S)-3-[(tert-Butoxycarbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid | Boc-(S)-3-amino-3-(3,4-dimethoxyphenyl)propionic acid | Boc-(S)-3-Amino-3-(3

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-1162710 | (3S)-3-(3, 4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid | (3S)-3-[(tert-Butoxycarbonyl)amino]-3-(3, 4-dimethoxyphenyl)propanoic acid | Boc-(S)-3-amino-3-(3, 4-dimethoxyphenyl)propionic acid | Boc-(S)-3-Amino-3-(3

Specifications & Purity

≥98%(HPLC)

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504764522
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764522
• Canonical Smiles: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC(=C(C=C1)OC)OC
• IUPAC Name: (3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: NOEVPXYRCVCOIV-NSHDSACASA-N
• INCHI: 1S/C16H23NO6/c1-16(2,3)23-15(20)17-11(9-14(18)19)10-6-7-12(21-4)13(8-10)22-5/h6-8,11H,9H2,1-5H3,(H,17,20)(H,18,19)/t11-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1=CC(=C(C=C1)OC)OC
• WGK Germany: 3
• PubChem CID: 7010139
• Molecular Weight: 325.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Melt Point(°C): 142-146 °C
• Molecular Weight: 325.360 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 325.153 Da
• Monoisotopic Mass: 325.153 Da
• Topological Polar Surface Area: 94.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 406.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1