N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl-L-proline hydrate (1:2)

C₁₈H₂₈N₂O₇CAS 84680-54-6384.43 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Secondary amine

Properties

Molecular formula: C₁₈H₂₈N₂O₇
Molar mass: 384.43 g/mol
Exact mass: 384.1897 Da
logP: -0.52Crippen estimate
Polar surface area: 169.9 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 8
Stereocentres: S, S, Sin SMILES atom order

Identifiers

CAS number

84680-54-6

SMILES

C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.O.O

InChIKey

MZYVOFLIPYDBGD-MLZQUWKJSA-N

InChI

InChI=1S/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12-,14-,15-;;/m0../s1

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

Names and synonyms

3 names

L-Proline, N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-, hydrate (1:2)
L-Proline, 1-[N-(1-carboxy-3-phenylpropyl)-L-alanyl]-, dihydrate, (S)-
L-Proline, N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-, dihydrate

Work with N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl-L-proline hydrate (1:2)

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

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

Elsewhere

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