CAS 31972-52-8 2-(2-{[(Tert-butoxy)carbonyl]amino}acetamido)acetic acid (HCID 333466)

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Basic information

CAS: 31972-52-8
Standard SMILES: CC(C)(C)OC(=O)NCC(=O)NCC(=O)O
InChIKey: HWBAHOVOSOAFLE-UHFFFAOYSA-N
Molecular formula: C9H16N2O5
Average molar mass: 232.23 g/mol
Monoisotopic mass: 232.10592162

Names & identifiers

Preferred name: 2-(2-{[(Tert-butoxy)carbonyl]amino}acetamido)acetic acid
IUPAC: 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid
English name: N-(tert-Butoxycarbonyl)glycylglycine
Molecular formula: C9H16N2O5
Molecular weight: 232.23

Names & synonyms

2-(2-{[(tert-butoxy)carbonyl]amino}acetamido)acetic acid2-(2-(((tert-butoxy)carbonyl)amino)acetamido)acetic acidRefChem:452272960-333-0boc-gly-gly-oh31972-52-8N-(tert-butoxycarbonyl)glycylglycineBoc-Gly-GlyN-Boc-glycylglycineN-(2-N-Boc-Amino-acetyl)-glycineboc-glycylglycine2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid

Show more names

BOC-L-GLYCYL GLYCINEBoc-Glycine-GlycineN-Boc-glycylglycine,97%N-Boc-glycylglycine, 97%Boc-Gly-Gly-OH≥ 98% (HPLC)(Tert-Butoxy)Carbonyl Gly-Gly-OH

MFCD000385582-(2-((tert-Butoxycarbonyl)amino)acetamido)acetic acid(tert-butoxycarbonyl)glycylglycineglycine, N-[(1,1-dimethylethoxy)carbonyl]glycyl-N-tert-butyloxycarbonyl-glycyl-glycineSY0465332-(2-(tert-butoxycarbonylamino)acetamido)acetic acid2[2-(tert-butoxycarbonylamino) acetylamino] acetic acid

Database identifiers

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 105 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 282

Physicochemical properties

Melting point: 132 °C · 132 °C
Boiling point: 488.1 · 488.1±30.0 °C(Predicted)
Density: 1.222 · 1.222±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
solubility: soluble in Methanol
form: Powder
pka: 3.41 · 3.41±0.10(Predicted)
color: White
InChI: 1S/C9H16N2O5/c1-9(2,3)16-8(15)11-4-6(12)10-5-7(13)14/h4-5H2,1-3H3,(H,10,12)(H,11,15)(H,13,14)
InChIKey: HWBAHOVOSOAFLE-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)NCC(=O)NCC(O)=O
CAS DataBase Reference: 31972 · 31972-52-8(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.