(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(thiophen-2-yl)propanoic acid - ≥95% , CAS No.130309-35-2

CAS: 130309-35-2 Cat. No.: S586936 Molecular Weight: 393.46 EC Number: 623-277-5

GRADE & PURITY ≥95%

Synonyms

MFCD00065676 | SCHEMBL119606 | AKOS015895572 | AM83780 | HY-W011002 | J-005784 | PXBMQFMUHRNKTG-FQEVSTJZSA-N | Fmoc-3-Ala(2-thienyl)-OH | Fmoc-L-thienylalanine | Fmoc-Thi-OH | Fmoc-L-3-(2-Thienyl)-L-alanine | Fmoc- beta -(2-thienyl)-Ala-OH | 2-Thiophenepr

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD00065676 | SCHEMBL119606 | AKOS015895572 | AM83780 | HY-W011002 | J-005784 | PXBMQFMUHRNKTG-FQEVSTJZSA-N | Fmoc-3-Ala(2-thienyl)-OH | Fmoc-L-thienylalanine | Fmoc-Thi-OH | Fmoc-L-3-(2-Thienyl)-L-alanine | Fmoc- beta -(2-thienyl)-Ala-OH | 2-Thiophenepr

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC=CS4)C(=O)O
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-thiophen-2-ylpropanoic acid
• InChIKey: PXBMQFMUHRNKTG-FQEVSTJZSA-N
• INCHI: 1S/C22H19NO4S/c24-21(25)20(12-14-6-5-11-28-14)23-22(26)27-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,23,26)(H,24,25)/t20-/m0/s1
• Isomeric SMILES: C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=CS4)C(=O)O
• WGK Germany: 3
• Molecular Weight: 393.46
• Reaxy-Rn: 9429750
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9429750&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Alpha amino acids and derivatives Thiophenes Heteroaromatic compounds Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorene - Alpha-amino acid or derivatives - Thiophene - Carbamic acid ester - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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

• Molecular Weight: 393.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 393.103 Da
• Monoisotopic Mass: 393.103 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 549.000
• 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