Boc-3-Nitro-D-phenylalanine

C14H18N2O6CAS 158741-21-0310.31 g/mol

Open in Covalent MOL file
OONHN+OO−OHO
CarbamateCarboxylic acidNitro

Properties

Molecular formula
C14H18N2O6
Molar mass
310.31 g/mol
Exact mass
310.1165 Da
logP
2.12Crippen estimate
Polar surface area
118.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
158741-21-0
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)O
InChIKey
OWTGPXDXLMNQKK-LLVKDONJSA-N
InChI
InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-5-4-6-10(7-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m1/s1

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Names and synonyms

1 names
  • Boc-D-3-nitrophenylalanine

Work with Boc-3-Nitro-D-phenylalanine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Boc-L-3-nitrophenylalanine131980-29-5Enantiomer

Similar compounds

Boc-3-methyl-L-phenylalanine114873-06-268 % similar (R)-2-((tert-Butoxycarbonyl)amino)-3-(m-tolyl)propanoic acid114873-14-268 % similar Boc-3-chloro-D-phenylalanine80102-25-668 % similar Boc-L-3-bromophenylalanine82278-73-767 % similar Boc-dl-phe-oh4530-18-167 % similar Boc-3-(2-naphthyl)-L-alanine58438-04-363 % similar (2S)-2-(((tert-Butoxy)carbonyl)amino)-3-(3,4-dichlorophenyl)propanoic acid80741-39-563 % similar Boc-L-4-chlorophe68090-88-060 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-[1.1-Dimethyl ethyl ethoxy carbonyl]amino-3-nitro benzoic acid ethyl ester136285-65-9 Boc-L-2-nitrophenylalanine185146-84-3 Boc-ala-ONp2483-49-0 N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine33305-77-0 Boc-2-nitro-D-phenylalanine478183-69-6 Boc-D-4-nitrophe61280-75-9

Elsewhere

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