1,1-Dimethylethyl ((3S)-3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate

C₁₆H₂₂N₂O₃CAS 109010-60-8290.36 g/mol

Open in Covalent MOL file

Amide Ester Lactam Primary amine

Properties

Molecular formula: C₁₆H₂₂N₂O₃
Molar mass: 290.36 g/mol
Exact mass: 290.1630 Da
Melting point: 110–111 °C
logP: 1.63Crippen estimate
Polar surface area: 72.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation33.3% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P271, P272, P280, P302+P352, P304+P340, P319, P321, P332+P317, P333+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

109010-60-8

SMILES

CC(C)(C)OC(=O)CN1C(=O)[C@@H](N)CCc2ccccc21

InChIKey

QTEDVVHLTMELTB-LBPRGKRZSA-N

InChI

InChI=1S/C16H22N2O3/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20/h4-7,12H,8-10,17H2,1-3H3/t12-/m0/s1

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Names and synonyms

4 names

(S)-1,1-Dimethylethyl 3-amino-2-oxo-2,3,4,5-tetrahydro-1H-benz[B]azepin-1-acetate
1H-1-Benzazepine-1-acetic acid, 3-amino-2,3,4,5-tetrahydro-2-oxo-, 1,1-dimethylethyl ester, (3S)-
1H-1-Benzazepine-1-acetic acid, 3-amino-2,3,4,5-tetrahydro-2-oxo-, 1,1-dimethylethyl ester, (S)-
(S)-1-[(tert-Butyloxycarbonyl)methyl]-3-amino-2,3,4,5-tetrahydro-1H-[1]benzazepin-2-one

Work with 1,1-Dimethylethyl ((3S)-3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate

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

H-Glu(obzl)-otbu hcl105590-97-438 % similar 5-(1,1-Dimethylethyl) hydrogen L-glutamate2419-56-938 % similar H-D-Glu(otbu)-oh45125-00-638 % similar Benazepril86541-75-538 % similar (S)-Phenylalanine tert-butyl ester hydrochloride15100-75-137 % similar tert-Butyl (2R)-2-amino-3-phenylpropanoate hydrochloride3403-25-637 % similar (R)-Di-tert-butyl 2-aminopentanedioate hydrochloride172793-31-637 % similar L-Glutamic acid di-tert-butyl ester hydrochloride32677-01-337 % similar

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

Same formula

Boc-D-tryptophanol158932-00-4 Procaterol72332-33-3

Elsewhere

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