chempirical

tert-Butoxycarbonylamino-phenyl-acetic acid

C13H17NO4CAS 3601-66-9251.28 g/mol

Open in Covalent MOL file
OONHOOH
CarbamateCarboxylic acid

Properties

Molecular formula
C13H17NO4
Molar mass
251.28 g/mol
Exact mass
251.1158 Da
logP
2.34Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Identifiers

CAS number
3601-66-9
SMILES
CC(C)(C)OC(=O)NC(C1=CC=CC=C1)C(=O)O
InChIKey
HOBFSNNENNQQIU-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)

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Names and synonyms

1 names
  • 2-(((tert-Butoxy)carbonyl)amino)-2-phenylacetic acid

Work with tert-Butoxycarbonylamino-phenyl-acetic acid

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-D-phenylglycine33125-05-2Defined stereoisomer

Similar compounds

Boc-L-3,3-diphenylalanine138662-63-274 % similar (2R,3S)-Boc-3-phenylisoserine145514-62-170 % similar (R)-2-((tert-Butoxycarbonyl)amino)-2-(2-methoxyphenyl)acetic acid1217786-73-665 % similar Boc-L-homophenylalanine100564-78-163 % similar Boc-L-phenylglycinol117049-14-661 % similar (S)-N-Boc-3-amino-3-phenylpropanoic acid103365-47-561 % similar (R)-N-Boc-3-amino-3-phenylpropanoic acid161024-80-261 % similar Boc-D-4,4'-biphenylalanine128779-47-559 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Ethylpyridine-2,3-dicarboxylic acid diethyl ester105151-39-1 Benzyloxycarbonyl-L-valine1149-26-4 Boc-3-aminomethylbenzoic acid117445-22-4 Dipropyl isocinchomeronate136-45-8 Cbz-D-valine1685-33-2 N-[(Phenylmethoxy)carbonyl]norvaline21691-43-0 N-[(Phenylmethoxy)carbonyl]-L-norvaline21691-44-1 5-(Carbobenzoxyamino)valeric acid23135-50-4

Elsewhere

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