4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneacetic acid

C₂₄H₂₆N₂O₂CAS 870964-67-3374.48 g/mol

Open in Covalent MOL file

Carboxylic acid Secondary amine Tertiary amine

Properties

Molecular formula: C₂₄H₂₆N₂O₂
Molar mass: 374.48 g/mol
Exact mass: 374.1994 Da
logP: 4.40Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 6
Stereocentres: R, Sin SMILES atom order

Hazards

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

Identifiers

CAS number

870964-67-3

SMILES

C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12

InChIKey

RZNUIYPHQFXBAN-XLIONFOSSA-N

InChI

InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1

Weigh it out

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

Names and synonyms

3 names

Benzeneacetic acid, 4-[(3S)-3-[[(1R)-1-(1-naphthalenyl)ethyl]amino]-1-pyrrolidinyl]-
Evocalcet
4-((3S)-3-(((1R)-1-(1-Naphthalenyl)ethyl)amino)-1-pyrrolidinyl)benzeneacetic acid

Work with 4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneacetic 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

Similar compounds

1-Naphthaleneacetic acid86-87-340 % similar (R)-4-Amino-3-(naphthalen-1-yl)butanoic acid108827-19-638 % similar Phenylacetic acid103-82-237 % similar 4-(1-Methylethyl)benzeneacetic acid4476-28-236 % similar 2-Naphthaleneacetic acid581-96-436 % similar (4-Chlorophenyl)acetic acid1878-66-635 % similar p-Tolylacetic acid622-47-935 % similar Felbinac5728-52-934 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook