N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine

C15H21NO4CAS 82717-96-2279.34 g/mol

Open in Covalent MOL file
OONHOHO
Carboxylic acidEsterSecondary amine

Properties

Molecular formula
C15H21NO4
Molar mass
279.34 g/mol
Exact mass
279.1471 Da
Melting point
147–148 °C
logP
1.61Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
8
Stereocentres
S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 87 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
82717-96-2
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)O
InChIKey
CEIWXEQZZZHLDM-AAEUAGOBSA-N
InChI
InChI=1S/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1

Weigh it out

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Names and synonyms

4 names
  • Benzenebutanoic acid, α-[[(1S)-1-carboxyethyl]amino]-, 1-ethyl ester, (αS)-
  • Benzenebutanoic acid, α-[(1-carboxyethyl)amino]-, monoethyl ester, [S-(R*,R*)]-
  • Benzenebutanoic acid, α-[[(1S)-1-carboxyethyl]amino]-, monoethyl ester, (αS)-
  • N-[(S)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanine

Work with N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine

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

Enalapril75847-73-371 % similar (2S)-2-[[(2S)-1-Ethoxy-1-oxopentan-2-yl]amino]propanoic acid82834-12-668 % similar Quinapril85441-61-867 % similar Ramipril87333-19-566 % similar Trandolapril87679-37-666 % similar Imidapril89371-37-966 % similar Quinapril hydrochloride82586-55-864 % similar Enalapril maleate76095-16-463 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Boc-L-homophenylalanine100564-78-1 (3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-7 Boc-L-2-methylphenylalanine114873-05-1 Boc-3-methyl-L-phenylalanine114873-06-2 (R)-2-((tert-Butoxycarbonyl)amino)-3-(m-tolyl)propanoic acid114873-14-2 N,N-Bis(2-hydroxyethyl)-3-methylaniline diacetate21615-36-1 N-Cbz-N-methyl-L-leucine33099-08-0 Boc-N-methyl-L-phenylalanine37553-65-4

Elsewhere

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