chempirical

H-Orn(2-cl-Z)-oh

C13H17ClN2O4CAS 118553-99-4300.74 g/mol

Open in Covalent MOL file
OONHOHOH2NCl
Aryl halideCarbamateCarboxylic acidPrimary amine

Properties

Molecular formula
C13H17ClN2O4
Molar mass
300.74 g/mol
Exact mass
300.0877 Da
logP
1.76Crippen estimate
Polar surface area
101.6 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
118553-99-4
SMILES
C1=CC=C(C(=C1)COC(=O)NCCC[C@@H](C(=O)O)N)Cl
InChIKey
TWPRGWUUQAAZHW-NSHDSACASA-N
InChI
InChI=1S/C13H17ClN2O4/c14-10-5-2-1-4-9(10)8-20-13(19)16-7-3-6-11(15)12(17)18/h1-2,4-5,11H,3,6-8,15H2,(H,16,19)(H,17,18)/t11-/m0/s1

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

Work with H-Orn(2-cl-Z)-oh

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

Boc-orn(2-cl-Z)-oh118554-00-065 % similar 2-Chloro-L-phenylalanine103616-89-355 % similar Citrulline372-75-846 % similar Citrulline627-77-046 % similar D-Arginine157-06-244 % similar (±)-Arginine7200-25-144 % similar Arginine74-79-344 % similar N5-[(Phenylmethoxy)carbonyl]-L-ornithine3304-51-644 % similar

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

Elsewhere

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