CAS 59269-54-4 (2S)-2-(((benzyloxy)carbonyl)amino)-3,3-dimethylbutanoic acid (HCID 9899995)

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Basic information

CAS: 59269-54-4
Standard SMILES: CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: NSVNKQLSGGKNKB-LLVKDONJSA-N
Molecular formula: C14H19NO4
Average molar mass: 265.3 g/mol
Monoisotopic mass: 265.13140809

Names & identifiers

Preferred name: (2S)-2-(((benzyloxy)carbonyl)amino)-3,3-dimethylbutanoic acid
IUPAC: (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoic acid
English name: Cbz-L-tert-Leucine
Molecular formula: C14H19NO4
Molecular weight: 265.31

Names & synonyms

(2S)-2-{[(benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acid59269-54-4(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-3,3-DIMETHYLBUTANOIC ACID(2S)-2-(((benzyloxy)carbonyl)amino)-3,3-dimethylbutanoic acid(2s)-2-{([benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acidRefChem:397951Poly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-(dodecylphenoxy)-, sodium salt (1:1)686-733-262965-10-0Cbz-L-tert-Leucine(S)-2-(((Benzyloxy)carbonyl)amino)-3,3-dimethylbutanoic acidN-Benzyloxycarbonyl-L-tert-leucine

Show more names

Cbz-TleCbz-L-Tle-OHZ-(TBU)GLY-OHZ-L-TERT-LEUCINEZ-L-T-BUTYLGLYCINECBZL-L-TERT-LEUCINE

Cbz-Tle-OHMFCD00137411N-Benzyloxycarbonyl-tert-leucinen-cbz-l-tert-leucine(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoic acidZ-Tle-OH(S)-2-(benzyloxycarbonylamino)-3,3-dimethylbutanoic acidZ-tert-Leu-OH

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 316

Physicochemical properties

Boiling point: 436.4 · 436.4±38.0 °C(Predicted)
Density: 1.16 · 1.160±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Oil
pka: 4.01 · 4.01±0.10(Predicted)
color: Pale to Light Yellow
optical activity: Consistent with structure
CAS DataBase Reference: 62965 · 62965-10-0
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 413 · H413-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
HazardClass: IRRITANT
HS Code: 29225090 · 29225090

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 100% (36 of 36) of all reports.

Not Classified

Aggregated GHS information provided per 36 reports by companies from 1 notifications to the ECHA C&L Inventory.

Warning

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

P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 3 items

Chemical: Poly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-(dodecylphenoxy)-, sodium salt (1:1)

FRI - indicates a polymeric substance containing no free-radical initiator in its Inventory name but is considered to cover the designated polymer made with any free-radical initiator regardless of the amount used.

Poly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-(dodecylphenoxy)-, sodium salt: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 2 items

Acute Tox. 4 (100%)

Not Classified

Safety data

hs_code: 29225090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H413-H302
Precautionary statements: P264-P270-P301+P312-P330-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPoly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-(dodecylphenoxy)-, sodium salt (1:1): ACTIVE

Applications

UsesCbz-L-tert-Leucine is a leucine derivative used in the preparation of various pharmaceutical agents such as TRPV4 antagonists, HIV-1 protease inhibitors and serine protease inhibitors.