(S)-3-((tert-Butoxycarbonyl)amino)-4-(4-nitrophenyl)butanoic acid

C₁₅H₂₀N₂O₆CAS 127106-71-2324.33 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Nitro

Properties

Molecular formula: C₁₅H₂₀N₂O₆
Molar mass: 324.33 g/mol
Exact mass: 324.1321 Da
logP: 2.51Crippen estimate
Polar surface area: 118.8 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

127106-71-2

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])CC(=O)O

InChIKey

HTDDLFNQWIQXQX-NSHDSACASA-N

InChI

InChI=1S/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1

Weigh it out

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

Names and synonyms

1 names

Boc-(S)-3-amino-4-(4-nitro-phenyl)-butyric acid

Work with (S)-3-((tert-Butoxycarbonyl)amino)-4-(4-nitrophenyl)butanoic 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-(R)-3-amino-4-(4-nitro-phenyl)-butyric acid219297-12-8Enantiomer

Similar compounds

(S)-3-(Boc-amino)-4-phenylbutyric acid51871-62-671 % similar Boc-(R)-3-amino-4-(4-methyl-phenyl)-butyric acid269398-85-870 % similar Boc-(S)-3-amino-4-(4-fluoro-phenyl)-butyric acid218608-97-069 % similar Boc-(R)-3-amino-4-(4-fluoro-phenyl)-butyric acid218609-00-869 % similar Boc-(R)-3-amino-4-(4-iodo-phenyl)-butyric acid269396-71-669 % similar Boc-(S)-3-amino-4-(4-bromo-phenyl)-butyric acid270062-85-669 % similar Boc-D-4-nitrophe61280-75-968 % similar Boc-(S)-3-amino-4-(4-pyridyl)-butyric acid219297-13-967 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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