CAS 21957-58-4 N-Tosyl-L-alanine (HCID 737622)

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Basic information

CAS: 21957-58-4
Standard SMILES: Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1
InChIKey: LQXKHFZRJYXXFA-QMMMGPOBSA-N
Molecular formula: C10H13NO4S
Average molar mass: 243.28 g/mol
Monoisotopic mass: 243.0565289

Overview

See also: Tos-Ala-OH (annotation moved to).

Names & identifiers

Preferred name: N-Tosyl-L-alanine
IUPAC: (2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
English name: N-Tosyl-L-alanine
Molecular formula: C10H13NO4S
Molecular weight: 243.28

Names & synonyms

N-Tosyl-L-alanineDTXSID10353271RefChem:1092127DTXCID6030433421957-58-4(S)-2-(4-Methylphenylsulfonamido)propanoic acidTosyl-L-alanineN-tosyl l-alanineMFCD02259513Ts-L-AlaN-tosyl-(S)-alanine(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid

Show more names

N-Tosyl-L-AlaTos-Ala-OH,97%N-Tosyl-L-alanine USP/EP/BPN-(Toluene-4-sulfonyl)-L-alanineN-[(4-Methylphenyl)sulfonyl]-L-alanineL-Alanine,N-[(4-methylphenyl)sulfonyl]-(2S)-2-(4-methylbenzenesulfonamido)propanoic acid(2S)-2-[(4-methylphenyl)sulfonylamino]propanoicaci

SCHEMBL698908FD21059CS-0153040(S)-2-(4-Methylphenylsulfonamido)propanoicacidAMY361Tos-Ala-OH, AldrichCPRN-(p-Toluenesulfonyl)-alanineN-Tosyl-L-alanine(Tos-Ala-OH)

Database identifiers

CAS: 21957-58-4

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 91.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 338

Physicochemical properties

Melting point: 138 · 138-139℃
Boiling point: 428.9 · 428.9±55.0 °C(Predicted)
Density: 1.319 · 1.319
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Chloroform, Methanol
pka: 3.45 · 3.45±0.10(Predicted)
form: Solid
color: White
optical activity: Consistent with structure
InChI: 1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/t8-/m0/s1
InChIKey: LQXKHFZRJYXXFA-QMMMGPOBSA-N
SMILES: C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(O)=O
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335