CAS 19914-38-6 N-(tert-Butoxycarbonyl)-N-methyl-D-alanine (HCID 16211306)

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Basic information

CAS: 19914-38-6
Standard SMILES: C[C@H](C(=O)O)N(C)C(=O)OC(C)(C)C
InChIKey: VLHQXRIIQSTJCQ-ZCFIWIBFSA-N
Molecular formula: C9H17NO4
Average molar mass: 203.24 g/mol
Monoisotopic mass: 203.11575802

Overview

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Names & identifiers

Preferred name: N-(tert-Butoxycarbonyl)-N-methyl-D-alanine
IUPAC: (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
English name: BOC-N-methyl-D-alanine
Molecular formula: C9H17NO4
Molecular weight: 203.24

Names & synonyms

N-(tert-Butoxycarbonyl)-N-methyl-D-alanineDTXSID60583400RefChem:1091472DTXCID7053416519914-38-6Boc-N-methyl-D-alanineBoc-N-Me-D-Ala-OHN-Boc-N-methyl-D-alanineboc-d-n-me-ala-ohboc-d-meala-ohMFCD00063137D-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-

Show more names

-D-aLBoc-D-N-Me-AlaBOC-N-Me-D-AlaBoc-Me-D-Ala-OHBOC-N-ME-R-ALA-OHBoc-N-methyl-D-ala

(R)-2-((tert-Butoxycarbonyl)(methyl)amino)propanoic acid(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid(2R)-2-[tert-butoxycarbonyl(methyl)amino]propanoic acid(2R)-2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acidBoc-D -MeAla-OHSCHEMBL357909VLHQXRIIQSTJCQ-ZCFIWIBFSA-NHY-Y1856

Database identifiers

CAS: 19914-38-6
PubChem CID: 16211306
DTXSID: DTXSID60583400

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 231

Physicochemical properties

Melting point: 88 · 88-92°C
alpha: 30 · 30 º (c=1,EtOH)
Boiling point: 296.3 · 296.3±19.0 °C(Predicted)
Density: 1.111 · 1.111±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Ethanol
pka: 4.03 · 4.03±0.10(Predicted)
form: Crystalline Powder
color: White
optical activity: 26.1 ° · 26.1°(C=0.01g/mL,ETOH, 20°C, 589nm)
BRN: 3606540 · 3606540
Major Application: peptide synthesis
InChI: 1S/C9H17NO4/c1-6(7(11)12)10(5)8(13)14-9(2,3)4/h6H,1-5H3,(H,11,12)/t6-/m1/s1
InChIKey: VLHQXRIIQSTJCQ-ZCFIWIBFSA-N
SMILES: C[C@@H](N(C)C(=O)OC(C)(C)C)C(O)=O
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