R-Tetrahydropapaverine N-acetyl-L-leucinate

C28H40N2O7CAS 141109-12-8516.64 g/mol

Open in Covalent MOL file
OOHNHOOHNOOO
AmideCarboxylic acidEtherSecondary amine

Properties

Molecular formula
C28H40N2O7
Molar mass
516.64 g/mol
Exact mass
516.2836 Da
logP
3.77Crippen estimate
Polar surface area
115.4 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
10
Stereocentres
S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
141109-12-8
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)C.COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC
InChIKey
LMGYIXCUQYTPKM-NDOMUHJGSA-N
InChI
InChI=1S/C20H25NO4.C8H15NO3/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-5(2)4-7(8(11)12)9-6(3)10/h5-6,10-12,16,21H,7-9H2,1-4H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t16-;7-/m10/s1

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Work with R-Tetrahydropapaverine N-acetyl-L-leucinate

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.

Acetylleucine99-15-0Free acid, stereo not defined N-Acetyl-L-leucine1188-21-2Free acid N-Acetyl-D-leucine19764-30-8Free acid, enantiomer Tetrahydropapaverine hydrochloride6429-04-5Salt, stereo not defined D-(-)-Tetrahydropapaverine hydrochloride54417-53-7Salt (S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethylamine N-acetyl-L-leucine salt608141-43-1Salt

Similar compounds

(3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid103733-66-045 % similar 3-Methoxy-O-methyl-L-tyrosine32161-30-143 % similar (S)-2-Amino-3-(3,4-dimethoxy-phenyl)-propionic acid55-59-443 % similar (2R)-2-(((9H-Fluoren-9-ylmethoxy)carbonyl)amino)-4-methylpentanoic acid114360-54-237 % similar N-Cbz-D-leucine28862-79-536 % similar N-Carbobenzoxy-dl-leucine3588-60-136 % similar 2(1H)-Isoquinolinepropanoic acid, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-, 2,2′-(1,5-pentanediyl) ester, ethanedioate (1:2)64228-78-036 % similar (1R,1'R)-2,2'-(3,11-Dioxo-4,10-dioxatridecamethylene)-bis-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquindline)-dioxalate96687-52-436 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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