CAS 30992-29-1 N-((1,1-dimethylethoxy)carbonyl)-2-methyl-alanine (HCID 2733845)

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Basic information

CAS: 30992-29-1
Standard SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)O
InChIKey: MFNXWZGIFWJHMI-UHFFFAOYSA-N
Molecular formula: C9H17NO4
Average molar mass: 203.24 g/mol
Monoisotopic mass: 203.11575802

Names & identifiers

Preferred name: N-((1,1-dimethylethoxy)carbonyl)-2-methyl-alanine
IUPAC: 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
English name: Boc-Aib-OH
Molecular formula: C9H17NO4
Molecular weight: 203.24

Names & synonyms

30992-29-1EINECS 250-421-0N-[(1,1-Dimethylethoxy)carbonyl]-2-methyl-alanineN-((1,1-Dimethylethoxy)carbonyl)-2-methyl-alanineDTXSID40184979RefChem:822718DTXCID30107470250-421-0Boc-Aib-OHBoc-alpha-methylalanineBoc-2-Aminoisobutyric acid2-((tert-butoxycarbonyl)amino)-2-methylpropanoic acid

Show more names

BOC-AibANAM-001tert AcidN-ALPHA-T-B

2-(Boc-amino)isobutyric AcidN-Boc-2-aminoisobutyric acidMFCD00042973BOC-alpha methylalanineN-(tert-butoxycarbonyl)-2-methylalanineboc-a-aminoisobutyric acidboc-a-methylalanineN-Boc-2-amino-2-methylpropanoic acid

Database identifiers

CAS: 30992-29-1
PubChem CID: 2733845
DTXSID: DTXSID40184979
EC Number: 250-421-0
Nikkaji: J287.423G

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 240

Physicochemical properties

Melting point: 118 · 118-122 °C
Boiling point: 341.54 °C · 341.54°C (rough estimate)
Density: 1.1886 · 1.1886 (rough estimate)
refractive index: 1.4315 · 1.4315 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
form: Crystalline Powder
pka: 4.11 · 4.11±0.10(Predicted)
color: White
BRN: 1953772 · 1953772
Major Application: peptide synthesis
InChI: InChI=1S/C9H17NO4/c1-8(2,3)14-7(13)10-9(4,5)6(11)12/h1-5H3,(H,10,13)(H,11,12)
InChIKey: VLHQXRIIQSTJCQ-LURJTMIESA-N
SMILES: C(O)(=O)[C@](C)(C)NC(OC(C)(C)C)=O
CAS DataBase Reference: 30992 · 30992-29-1(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29241990
Signal word: Danger
Symbol(GHS): GHS05
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H314-H290
Precautionary statements: P501-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405