2-(4-tert-butoxycarbonyl-1,4-diazepan-1-yl)-2-(2-naphthyl)acetic acid - ≥97% , CAS No.885275-74-1

CAS: 885275-74-1 Cat. No.: A634911 Peso molecular: 384.47 PubChem CID: 57355222

GRADE & PURITY ≥97%

Synonyms

1-BOC-4-(CARBOXY-NAPHTHALEN-2-YL-METHYL)-[1,4]DIAZEPANE | 1-boc-4-(carboxynaphthalen-2-ylmethyl)-[1,4]diazepane | PS-21044 | 2-(4-(tert-Butoxycarbonyl)-1,4-diazepan-1-yl)-2-(naphthalen-2-yl)acetic acid | AKOS024260513 | DTXSID50722962 | SB39452 | 2-{4-[(t

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-BOC-4-(CARBOXY-NAPHTHALEN-2-YL-METHYL)-[1, 4]DIAZEPANE | 1-boc-4-(carboxynaphthalen-2-ylmethyl)-[1, 4]diazepane | PS-21044 | 2-(4-(tert-Butoxycarbonyl)-1, 4-diazepan-1-yl)-2-(naphthalen-2-yl)acetic acid | AKOS024260513 | DTXSID50722962 | SB39452 | 2-{4-[(t

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCCN(CC1)C(C2=CC3=CC=CC=C3C=C2)C(=O)O
• IUPAC Name: 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-naphthalen-2-ylacetic acid
• InChIKey: MAKZZXDCBWXPEM-UHFFFAOYSA-N
• INCHI: 1S/C22H28N2O4/c1-22(2,3)28-21(27)24-12-6-11-23(13-14-24)19(20(25)26)18-10-9-16-7-4-5-8-17(16)15-18/h4-5,7-10,15,19H,6,11-14H2,1-3H3,(H,25,26)
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCCN(CC1)C(C2=CC3=CC=CC=C3C=C2)C(=O)O
• CAS alternativo: 885275-74-1
• PubChem CID: 57355222
• Peso molecular: 384.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Alpha amino acids Aralkylamines 1,4-diazepanes Carbamate esters Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid - Alpha-amino acid or derivatives - Naphthalene - 1,4-diazepane - Aralkylamine - Diazepane - Carbamic acid ester - Amino acid - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Propiedades químicas y físicas

• Peso molecular: 384.500 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 384.205 Da
• Monoisotopic Mass: 384.205 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 559.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1