(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoic acid

HCID 768170

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Basic information

CAS: 1220-80-0
Standard SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIKey: DNBHSCLUHQKGMD-LBPRGKRZSA-N
Molecular formula: C13H19NO4S
Average molar mass: 285.36 g/mol
Monoisotopic mass: 285.10347909

Names & identifiers

Preferred name: (2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoic acid
IUPAC: (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoic acid
English name: (S)-4-Methyl-2-(4-methylphenylsulfonamido)pentanoic acid
Molecular formula: C13H19NO4S
Molecular weight: 285.36

Names & synonyms

(2S)-4-methyl-2-(4-methylbenzenesulfonamido)pentanoic acidRefChem:398636959-785-11220-80-0(S)-4-Methyl-2-(4-methylphenylsulfonamido)pentanoic acid(2S)-4-methyl-2-{[(4-methylphenyl)sulfonyl]amino}pentanoic acidL-Leucine, N-[(4-methylphenyl)sulfonyl]-(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoic acidtosylleucineTs-LeuN-Ts-Leu-OHSCHEMBL3969625

Show more names

Tos-Leu-OHN-(P-TOSYL)-L-LEUCINE

N-p-toluenesulfonyl-(L)-leucineDNBHSCLUHQKGMD-LBPRGKRZSA-NDTXSID801365378HTS25929AKOS010401193ST50444898EN300-05049G54890

Database identifiers

CAS: 1220-80-0
PubChem CID: 768170
DTXSID: DTXSID801365378
EC Number: 959-785-1
Nikkaji: J976.669C

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 91.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 391

Physicochemical properties

Melting point: 112 · 112-117°C
Boiling point: 450.1 · 450.1±55.0 °C(Predicted)
Density: 1.218 · 1.218±0.06 g/cm3(Predicted)
form: powder
pka: 3.46 · 3.46±0.21(Predicted)
UNSPSC Code: 12352300 · 12352300
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 301 · P301+P312+P330

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.