chempirical

Phenylmethyl N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]carbamate

C12H16N2O4CAS 49705-98-8252.27 g/mol

Open in Covalent MOL file
HONHOOH2NO
Alcohol

Properties

Molecular formula
C12H16N2O4
Molar mass
252.27 g/mol
Exact mass
252.1110 Da
Melting point
82–83 °C
logP
1.40Crippen estimate
Polar surface area
106.1 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
5
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
49705-98-8
SMILES
C[C@@H](O)[C@H](N=C(O)OCc1ccccc1)C(=N)O
InChIKey
PYZXYZOBPGPOFQ-SCZZXKLOSA-N
InChI
InChI=1S/C12H16N2O4/c1-8(15)10(11(13)16)14-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H2,13,16)(H,14,17)/t8-,10+/m1/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Carbamic acid, N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-, phenylmethyl ester
  • Carbamic acid, [1-(aminocarbonyl)-2-hydroxypropyl]-, phenylmethyl ester, [R-(R*,S*)]-
  • Carbamic acid, [(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-, phenylmethyl ester
  • N-(Benzyloxycarbonyl)-L-threonine amide
  • N-Benzyloxycarbonylthreonine amide
  • Cbz-L-threoninamide

Work with Phenylmethyl N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]carbamate

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

Similar compounds

N-[(Phenylmethoxy)carbonyl]-L-threonine phenylmethyl ester16597-50-570 % similar Z-Thr-oh19728-63-370 % similar Benzyloxycarbonyl-L-valine1149-26-456 % similar N-(Benzyloxycarbonyl)-dl-valine3588-63-456 % similar Benzyloxycarbonyl-L-alanine1142-20-752 % similar N-(Benzyloxycarbonyl)-dl-alanine4132-86-952 % similar N-[(Phenylmethoxy)carbonyl]-L-isoleucine3160-59-652 % similar Phenylmethyl hydrazinecarboxylate5331-43-149 % similar

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

Same formula

L-Alanyl-L-tyrosine3061-88-9

Elsewhere

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