CAS 45170-31-8 Boc-N-methyl-L-valine (HCID 7010608)

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Basic information

CAS: 45170-31-8
Standard SMILES: CC(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIKey: XPUAXAVJMJDPDH-QMMMGPOBSA-N
Molecular formula: C11H21NO4
Average molar mass: 231.29 g/mol
Monoisotopic mass: 231.14705815

Names & identifiers

Preferred name: Boc-N-methyl-L-valine
IUPAC: (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
English name: Boc-N-Me-Val-OH
Molecular formula: C11H21NO4
Molecular weight: 231.29

Names & synonyms

45170-31-8Boc-N-methyl-L-valineDTXSID10426676RefChem:330055DTXCID30377510Boc-N-Me-Val-OHN-Boc-N-methyl-L-valineBoc-MeVal-OHn-(tert-butoxycarbonyl)-n-methyl-l-valineBoc-N-a-methyl-L-valineMFCD00038760(S)-2-((tert-Butoxycarbonyl)(methyl)amino)-3-methylbutanoic acid

Show more names

Boc-N-me-ValBoc-L-N-Me-Val-OHBOC-L-MEVAL-OHBOC-N-Me-L-VALBOC-N-ME-VALINE)amino)-3-methyLBoc-N-Me-L-Val-OH

(2S)-2-[[(tert-Butoxy)carbonyl](methyl)amino]-3-methylbutanoic acid(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acidN-[(1,1-Dimethylethoxy)carbonyl]-N-methyl-L-valineValine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-methylbutanoic acidL-Valine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-Boc-Nalpha-methyl-L-valineN-tert-Butoxycarbonyl-N-methyl-L-valine; N-tert-Butoxycarbonyl-N-methylvaline

Database identifiers

CAS: 45170-31-8
PubChem CID: 7010608
DTXSID

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 268

Physicochemical properties

Melting point: 45 · 45-60°C
Boiling point: 322.4 · 322.4±21.0 °C(Predicted)
alpha: -94 · -94 º (c=0.5% in ethanol)
Density: 1.069 · 1.069±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
form: Solid
pka: 4.03 · 4.03±0.10(Predicted)
color: Off-White
optical activity: 20 · [α]20/D 94±3°, c = 0.5% in ethanol
BRN: 2646180 · 2646180
Major Application: peptide synthesis
InChI: InChI=1S/C11H21NO4/c1-7(2)8(9(13)14)12(6)10(15)16-11(3,4)5/h7-8H,1-6H3,(H,13,14)/t8-/m0/s1
InChIKey: XPUAXAVJMJDPDH-QMMMGPOBSA-N
SMILES: C(O)(=O)[C@H](C(C)C)N(C(OC(C)(C)C)=O)C

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29225090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesN-Boc-N-methyl-L-valine (Boc-N-Me-Val-OH) is an amino acid derived compound that functions as a useful pharmaceutical intermediate and also employed as a reagent used in organic synthesis. It is used in the synthesis of lactam analog of actinomycin D, a potential antitumor chemotherapeutic agent. It is also used to N-tert-Butoxycarbonyl-N-methyl-L-valine 4-ethynylanilide with 4-ethynylaniline[1].